2-ethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 631595
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCc1nc(NCc2ccc(cc2)n2cncn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-2-18-24-17-8-10-20-9-7-16(17)19(25-18)22-11-14-3-5-15(6-4-14)26-13-21-12-23-26/h3-6,12-13,20H,2,7-11H2,1H3,(H,22,24,25)
• InChIKey: XZKYWCVDEXRYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.641035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0904822
• LogD (pH = 7.4): 0.12956363
• Log P: 2.2567437
• 摩尔折射率: 105.3641 cm^3
• 极化性: 38.913025 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.1
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5