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

• ChemBase编号: 574829
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nc2c(c1)cccn2)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cc2cccnc2nc1C)C
• InChI: InChI=1S/C21H27N7O/c1-13(2)11-17(20-27-26-18-6-8-22-9-10-28(18)20)25-21(29)16-12-15-5-4-7-23-19(15)24-14(16)3/h4-5,7,12-13,17,22H,6,8-11H2,1-3H3,(H,25,29)
• InChIKey: UVVYWYXQBGTZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1229162
• LogD (pH = 7.4): -0.6377629
• Log P: 0.9061906
• 摩尔折射率: 113.442 cm^3
• 极化性: 42.71664 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5