N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 450481
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nc2c1nccc2)CNC(=O)c1nc2n(c1)CCNC2)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)c2cn3c(n2)CNCC3)nc2c1nccc2)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)5-8-26-17(23-14-4-3-6-21-18(14)26)11-22-19(27)15-12-25-9-7-20-10-16(25)24-15/h3-4,6,12-13,20H,5,7-11H2,1-2H3,(H,22,27)
• InChIKey: RZAXQTYCCASPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.220364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04395647
• LogD (pH = 7.4): 1.0058557
• Log P: 1.0668905
• 摩尔折射率: 102.0833 cm^3
• 极化性: 39.55213 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6