N-propyl-7-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 448340
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCc2c(ncnc2CC1)NCCC
• Canonical SMILES: CCCNc1ncnc2c1CCN(CC2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H25N7O/c1-2-8-19-16-13-6-10-24(11-7-14(13)20-12-21-16)18(26)17-23-22-15-5-3-4-9-25(15)17/h12H,2-11H2,1H3,(H,19,20,21)
• InChIKey: DGSGFITWHXLPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-7-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-propyl-7-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-propyl-7-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.679117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63618726
• LogD (pH = 7.4): 0.6932958
• Log P: 0.69407576
• 摩尔折射率: 102.9553 cm^3
• 极化性: 36.727406 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4