2-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 731486
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nc2c(c1)cccn2)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cc2cccnc2nc1C)C
• InChI: InChI=1S/C20H25N7O/c1-12(2)17(19-26-25-16-6-8-21-9-10-27(16)19)24-20(28)15-11-14-5-4-7-22-18(14)23-13(15)3/h4-5,7,11-12,17,21H,6,8-10H2,1-3H3,(H,24,28)
• InChIKey: IGSJUQYHAAZCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,8-naphthyridine-3-carboxamide
• 别名: 2-methyl-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.150901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4894593
• LogD (pH = 7.4): -1.0042028
• Log P: 0.53957564
• 摩尔折射率: 108.764 cm^3
• 极化性: 40.876812 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4