7-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 427767
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-14-8-9-25(20(27)16-10-15(23-24-16)12-6-7-12)11-17(14)21-18(22-19)13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,23,24)(H,21,22,26)
• InChIKey: RSNUJNQFDRNGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.347199
• LogD (pH = 7.4): 1.3358203
• Log P: 1.3474376
• 摩尔折射率: 102.2326 cm^3
• 极化性: 37.421535 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3