7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 500291
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-14-9-10-25(20(27)17-13-7-4-8-15(13)23-24-17)11-16(14)21-18(22-19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,23,24)(H,21,22,26)
• InChIKey: VVSMLOKKVFTNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6737736
• LogD (pH = 7.4): 1.6644974
• Log P: 1.6738997
• 摩尔折射率: 102.9051 cm^3
• 极化性: 37.34931 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.84
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2