N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 858218
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1nc(NC(c2ccccc2)Cn2cncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-23-18-8-10-21-9-7-17(18)20(24-15)25-19(13-26-12-11-22-14-26)16-5-3-2-4-6-16/h2-6,11-12,14,19,21H,7-10,13H2,1H3,(H,23,24,25)
• InChIKey: LOGCCIXAGNYZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.69402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7412567
• LogD (pH = 7.4): 0.071618654
• Log P: 2.2745903
• 摩尔折射率: 104.8121 cm^3
• 极化性: 39.050247 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.87
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5