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

• ChemBase编号: 645026
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cnc(nc1)c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H24N8O/c1-13(2)17(19-27-26-16-5-7-21-8-9-28(16)19)25-20(29)15-11-23-18(24-12-15)14-4-3-6-22-10-14/h3-4,6,10-13,17,21H,5,7-9H2,1-2H3,(H,25,29)
• InChIKey: PUSPDZWJSTXZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.656565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9365916
• LogD (pH = 7.4): -1.3719997
• Log P: 0.17403291
• 摩尔折射率: 120.7538 cm^3
• 极化性: 41.666183 Å^3
• 极化表面积: 110.51 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: 7
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.52
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5