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

• ChemBase编号: 518133
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1nc[nH]n1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2n[nH]cn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N7/c1-2-4-12(5-3-1)16-22-14-7-9-18-8-6-13(14)17(23-16)19-10-15-20-11-21-24-15/h1-5,11,18H,6-10H2,(H,19,22,23)(H,20,21,24)
• InChIKey: SSDIUNXONNFOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(1H-1,2,4-triazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-phenyl-N-(1H-1,2,4-triazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-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: 8.706185
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9706519
• LogD (pH = 7.4): 0.21416156
• Log P: 1.2863537
• 摩尔折射率: 106.3603 cm^3
• 极化性: 35.31339 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 0.21
• LOG S: -2.02
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4