2-amino-3-ethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 785440
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c3c(cnc1C)CNCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N7O/c1-3-26-17-16(25-19(26)20)6-12(8-23-17)18(27)24-10-15-11(2)22-9-13-7-21-5-4-14(13)15/h6,8-9,21H,3-5,7,10H2,1-2H3,(H2,20,25)(H,24,27)
• InChIKey: FEPFDJRWSPCTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.993918
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9086716
• LogD (pH = 7.4): -1.3412435
• Log P: 0.15582626
• 摩尔折射率: 104.1631 cm^3
• 极化性: 39.20365 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -0.93
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4