7-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 502062
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(c(nn(c1)C)C)CN1CCc2c(ncnc2CC1)NCc1nc[nH]n1
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(CC1)ncnc2NCc1n[nH]cn1)C
• InChI: InChI=1S/C17H23N9/c1-12-13(8-25(2)24-12)9-26-5-3-14-15(4-6-26)19-10-21-17(14)18-7-16-20-11-22-23-16/h8,10-11H,3-7,9H2,1-2H3,(H,18,19,21)(H,20,22,23)
• InChIKey: VNJLFWHCQGFCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 8.8871155
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1561906
• LogD (pH = 7.4): -0.3596638
• Log P: 0.07310108
• 摩尔折射率: 114.3514 cm^3
• 极化性: 36.831276 Å^3
• 极化表面积: 100.44 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: -0.21
• LOG S: -1.9
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 5