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

• ChemBase编号: 602139
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(ncc(c1)CCNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-24-19-9-11-21-10-8-18(19)20(25-15)22-12-7-16-13-23-26(14-16)17-5-3-2-4-6-17/h2-6,13-14,21H,7-12H2,1H3,(H,22,24,25)
• InChIKey: AUIXYZDIYITFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74368346
• LogD (pH = 7.4): 0.5064284
• Log P: 2.637957
• 摩尔折射率: 106.3181 cm^3
• 极化性: 39.73215 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: 2.4
• LOG S: -2.78
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5