[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Thuốc Gốc
Small Molecule
CTHH: C20H20N6O2
PTK: 376.4118
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
376.4118
Monoisotopic mass
376.164773914
InChI
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChI Key
InChIKey=BBYRUZKRFAIQSR-UHFFFAOYSA-N
IUPAC Name
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Traditional IUPAC Name
(1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid
SMILES
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1
Độ hòa tan
1.67e-01 g/l
logP
1.61
logS
-3.4
pKa (strongest acidic)
3.85
pKa (Strongest Basic)
4.48
PSA
97.86 Å2
Refractivity
117.48 m3·mol-1
Polarizability
40.01 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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