2-amino-3-ethyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 664309
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCN1c3c(CCC1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-2-27-19-17(25-21(27)22)13-16(14-24-19)20(28)23-10-6-12-26-11-5-8-15-7-3-4-9-18(15)26/h3-4,7,9,13-14H,2,5-6,8,10-12H2,1H3,(H2,22,25)(H,23,28)
• InChIKey: XKQOUUZMNVBAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.37327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0466356
• LogD (pH = 7.4): 2.3679323
• Log P: 2.3735998
• 摩尔折射率: 111.8519 cm^3
• 极化性: 41.638557 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.82
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6