7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 695841
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H26N6O/c1-24(2)18-14-8-9-25(11-16(14)20-12-21-18)19(26)15-10-22-23-17(15)13-6-4-3-5-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: XIEKDVIXFGAYIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.163554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.424166
• LogD (pH = 7.4): 2.4447746
• Log P: 2.4451191
• 摩尔折射率: 103.2173 cm^3
• 极化性: 37.644608 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3