N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 742005
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCCc1n(cnn1)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCCc1nncn1C)C)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-12-20-14-7-10-25(17(26)23(2)3)9-6-13(14)16(21-12)18-8-5-15-22-19-11-24(15)4/h11H,5-10H2,1-4H3,(H,18,20,21)
• InChIKey: QSSXCTYKMLATHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N,N,2-trimethyl-4-{[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 19.530123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7994536
• LogD (pH = 7.4): -0.39236242
• Log P: -0.38364726
• 摩尔折射率: 103.3315 cm^3
• 极化性: 36.887207 Å^3
• 极化表面积: 92.07 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: 0.36
• LOG S: -2.12
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4