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

• ChemBase编号: 485388
• 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)CN(C(=O)CN1CC(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18(23-9-7-16-17(11-23)20-13-21-19(16)25)12-22-8-6-15(10-22)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,20,21,25)
• InChIKey: DORRZOIWVJREJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2634451
• LogD (pH = 7.4): -0.49848223
• Log P: 0.06979803
• 摩尔折射率: 96.3821 cm^3
• 极化性: 36.437035 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: 1.21
• LOG S: -2.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3