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

• ChemBase编号: 668486
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H23N5O2/c1-11-20-15-10-23(8-7-13(15)17(24)21-11)18(25)14-9-19-22-16(14)12-5-3-2-4-6-12/h9,12H,2-8,10H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: KKGDEMIZYZZGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90678036
• LogD (pH = 7.4): 0.9011457
• Log P: 0.90696806
• 摩尔折射率: 95.4876 cm^3
• 极化性: 35.222576 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: 1.44
• LOG S: -2.92
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2