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

• ChemBase编号: 476741
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CN1CC(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-21-18-12-24(10-8-17(18)20(26)22-14)19(25)13-23-9-7-16(11-23)15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,21,22,26)
• InChIKey: GKCCRFGCEHDLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.251164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2144167
• LogD (pH = 7.4): -0.4510076
• Log P: 0.07847059
• 摩尔折射率: 100.8726 cm^3
• 极化性: 38.276913 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3