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

• ChemBase编号: 334047
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(N3CCCC3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H22N4O2/c1-13-20-16-12-23(11-8-14(16)18(24)21-13)19(25)15-6-2-3-7-17(15)22-9-4-5-10-22/h2-3,6-7H,4-5,8-12H2,1H3,(H,20,21,24)
• InChIKey: OZHPSZZJEARVOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87119967
• LogD (pH = 7.4): 0.8660003
• Log P: 0.87175304
• 摩尔折射率: 97.9761 cm^3
• 极化性: 35.91698 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2