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

• ChemBase编号: 702094
• 分子式: C16H23ClN6
• 平均质量: 334.84702
• 单一同位素质量: 334.16727245
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCn2nc(c(c2C)Cl)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23ClN6/c1-10-15(17)11(2)23(22-10)9-8-19-16-13-4-6-18-7-5-14(13)20-12(3)21-16/h18H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: GYLCRMWMWPATMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.839424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6774528
• LogD (pH = 7.4): -0.4287847
• Log P: 1.7024091
• 摩尔折射率: 106.1272 cm^3
• 极化性: 34.89482 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: 2.23
• LOG S: -2.54
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4