1-(1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 737831
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(CN(C(=O)C4CC4)CC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCC(C1)n1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C20H26N6O/c1-13-9-14(2)26(23-13)16-5-7-24(10-16)19-17-6-8-25(20(27)15-3-4-15)11-18(17)21-12-22-19/h9,12,15-16H,3-8,10-11H2,1-2H3
• InChIKey: GNWCHIPDVXSXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 7-(cyclopropylcarbonyl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3098899
• LogD (pH = 7.4): 1.3301358
• Log P: 1.3303988
• 摩尔折射率: 115.7651 cm^3
• 极化性: 38.810966 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3