2-methyl-7-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 866258
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(nc(nc1)N1CCCCC1)C)CC2
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-15(10-20-19(21-12)24-7-4-3-5-8-24)18(27)25-9-6-14-16(11-25)22-13(2)23-17(14)26/h10H,3-9,11H2,1-2H3,(H,22,23,26)
• InChIKey: IEDRUFKPORFOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.22216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20206922
• LogD (pH = 7.4): 0.19721045
• Log P: 0.20296752
• 摩尔折射率: 103.7789 cm^3
• 极化性: 37.773277 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2