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

• ChemBase编号: 327948
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1n(c(c(c1C)CCNc1nc(nc2c1CCNCC2)C1CC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc(nc2c1CCNCC2)C1CC1)C
• InChI: InChI=1S/C20H30N6/c1-4-26-14(3)16(13(2)25-26)8-12-22-20-17-7-10-21-11-9-18(17)23-19(24-20)15-5-6-15/h15,21H,4-12H2,1-3H3,(H,22,23,24)
• InChIKey: WFUFEEKXKWCIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[2-(1-ethyl-3,5-dimethyl-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): -0.9177142
• LogD (pH = 7.4): 0.2849311
• Log P: 2.408615
• 摩尔折射率: 118.7488 cm^3
• 极化性: 39.532574 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6