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

• ChemBase编号: 489367
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(N1CCCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-2-17(24-9-3-4-10-24)20(27)25-11-7-15-16(13-25)22-18(23-19(15)26)14-6-5-8-21-12-14/h5-6,8,12,17H,2-4,7,9-11,13H2,1H3,(H,22,23,26)
• InChIKey: RNVRWZXXVVKDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3894558
• LogD (pH = 7.4): -0.6560693
• Log P: 0.12874018
• 摩尔折射率: 103.8375 cm^3
• 极化性: 39.29258 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4