2-(pyridin-2-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 650175
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNCC2)c1ccccn1)Cn1cncn1
• InChI: InChI=1S/C18H22N8/c1-13(10-26-12-20-11-22-26)23-17-14-5-8-19-9-6-15(14)24-18(25-17)16-4-2-3-7-21-16/h2-4,7,11-13,19H,5-6,8-10H2,1H3,(H,23,24,25)
• InChIKey: PEWRKKMWXRHHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.039717
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8482709
• LogD (pH = 7.4): -0.6576711
• Log P: 1.4322644
• 摩尔折射率: 123.4319 cm^3
• 极化性: 38.032593 Å^3
• 极化表面积: 93.44 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: -0.53
• LOG S: -1.6
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5