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

• ChemBase编号: 326443
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(N1CCCC1)c1cnccc1)CC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N5O2/c1-13-21-16-12-24(10-6-15(16)18(25)22-13)19(26)17(23-8-2-3-9-23)14-5-4-7-20-11-14/h4-5,7,11,17H,2-3,6,8-10,12H2,1H3,(H,21,22,25)
• InChIKey: HQLKNEIAVPAPQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.395389
• LogD (pH = 7.4): -0.7973409
• Log P: -0.6038886
• 摩尔折射率: 98.507 cm^3
• 极化性: 37.461754 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.9
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3