(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Thuốc Gốc
Small Molecule
CTHH: C13H16N4O
PTK: 244.2923
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
244.2923
Monoisotopic mass
244.132411154
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChI Key
InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N
IUPAC Name
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide
Traditional IUPAC Name
2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide
SMILES
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1
Độ hòa tan
2.75e-01 g/l
logP
0.18
logS
-3
pKa (strongest acidic)
9.21
pKa (Strongest Basic)
8.97
PSA
83.8 Å2
Refractivity
68.62 m3·mol-1
Polarizability
26.31 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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