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

• ChemBase编号: 352980
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-24(2)19-21-15-11-25(9-8-13(15)17(26)22-19)18(27)14-10-20-23-16(14)12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,23)(H,21,22,26)
• InChIKey: JPHBQMZWMPUCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.003234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.145373
• LogD (pH = 7.4): 1.1603249
• Log P: 1.1701747
• 摩尔折射率: 104.3557 cm^3
• 极化性: 38.207638 Å^3
• 极化表面积: 93.69 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: 1.34
• LOG S: -3.04
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3