7-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 644951
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1(COC)CCC1)CC2)N(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-25(2)19-16-7-12-26(20(27)21(14-28-3)8-4-9-21)13-17(16)23-18(24-19)15-5-10-22-11-6-15/h5-6,10-11H,4,7-9,12-14H2,1-3H3
• InChIKey: PZKIXNPWJRTXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4389467
• LogD (pH = 7.4): 2.466361
• Log P: 2.4667213
• 摩尔折射率: 119.347 cm^3
• 极化性: 41.59097 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5