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

• ChemBase编号: 596004
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1n[nH]c(c1CNc1nc(nc2c1CCNCC2)c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-13-17(14(2)26-25-13)12-22-20-16-8-10-21-11-9-18(16)23-19(24-20)15-6-4-3-5-7-15/h3-7,21H,8-12H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: HVRBLPJQPJIDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4239851
• LogD (pH = 7.4): 0.76267874
• Log P: 2.877087
• 摩尔折射率: 117.4167 cm^3
• 极化性: 39.72833 Å^3
• 极化表面积: 78.52 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: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -2.3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4