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

• ChemBase编号: 744102
• 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(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: Cc1nc(NC(c2cnn(c2)c2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-14(16-12-22-26(13-16)17-6-4-3-5-7-17)23-20-18-8-10-21-11-9-19(18)24-15(2)25-20/h3-7,12-14,21H,8-11H2,1-2H3,(H,23,24,25)
• InChIKey: OMZKGMWVCBWWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 18.767527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5964782
• LogD (pH = 7.4): 0.6446346
• Log P: 2.774152
• 摩尔折射率: 105.9819 cm^3
• 极化性: 39.807404 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.19
• LOG S: -2.6
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4