1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 343127
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(ncnc1CN(C(=O)C(N1CCCC1)c1cnccc1)CC2)N(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)19-16-7-11-26(13-17(16)22-14-23-19)20(27)18(25-9-3-4-10-25)15-6-5-8-21-12-15/h5-6,8,12,14,18H,3-4,7,9-11,13H2,1-2H3
• InChIKey: SFRRYAGRRQRHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-7-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• Log P: 0.81
• LOG S: -1.26
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 106.2367 cm^3
• 极化性: 39.89556 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6866412
• LogD (pH = 7.4): 0.8330051
• Log P: 1.0579413