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

• ChemBase编号: 560593
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(N2CCOCC2)nccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C20H29N7O2/c1-14(2)17(19-25-24-16-5-7-21-8-9-27(16)19)23-20(28)15-4-3-6-22-18(15)26-10-12-29-13-11-26/h3-4,6,14,17,21H,5,7-13H2,1-2H3,(H,23,28)
• InChIKey: UECROYCMYLYKBP-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-(morpholin-4-yl)pyridine-3-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-(morpholin-4-yl)pyridine-3-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-morpholin-4-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.142178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.752427
• LogD (pH = 7.4): -1.1362082
• Log P: 0.40954718
• 摩尔折射率: 112.495 cm^3
• 极化性: 41.669132 Å^3
• 极化表面积: 97.2 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: -0.18
• LOG S: -3.27
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5