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

• ChemBase编号: 621640
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(nc2c1CCNCC2)CC
• Canonical SMILES: CCc1nc(NCCn2nc(c(c2C)CC)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H30N6/c1-5-15-13(3)24-25(14(15)4)12-11-21-19-16-7-9-20-10-8-17(16)22-18(6-2)23-19/h20H,5-12H2,1-4H3,(H,21,22,23)
• InChIKey: KYSWEWDRPIYZLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.806198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64578205
• LogD (pH = 7.4): 0.57918125
• Log P: 2.707237
• 摩尔折射率: 115.5915 cm^3
• 极化性: 38.420547 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: 2.81
• LOG S: -3.09
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6