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

• ChemBase编号: 753820
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H18N6O2/c26-18-12-7-9-25(19(27)16-11-4-3-6-13(11)23-24-16)10-15(12)21-17(22-18)14-5-1-2-8-20-14/h1-2,5,8H,3-4,6-7,9-10H2,(H,23,24)(H,21,22,26)
• InChIKey: QPSMLFODVJYRMW-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-(pyridin-2-yl)-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-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-2-yl-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: 8.691438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8412005
• LogD (pH = 7.4): 0.8229423
• Log P: 0.84207755
• 摩尔折射率: 100.3762 cm^3
• 极化性: 36.482975 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.24
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2