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

• ChemBase编号: 651145
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-12(17-22-13(2)25-26-17)21-19-15-8-10-20-11-9-16(15)23-18(24-19)14-6-4-3-5-7-14/h3-7,12,20H,8-11H2,1-2H3,(H,21,23,24)(H,22,25,26)
• InChIKey: SMRWRLISMUUIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.909614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20828295
• LogD (pH = 7.4): 0.9816252
• Log P: 2.183792
• 摩尔折射率: 115.2949 cm^3
• 极化性: 38.918335 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: 0.63
• LOG S: -1.28
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4