[2-(1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine

• ChemBase编号: 762309
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCCC1CCN(C)C)OC
• InChI: InChI=1S/C26H34N6O3/c1-18-22(25(33)31-14-7-6-8-19(31)12-15-30(2)3)17-28-32(18)26-27-13-11-23(29-26)21-16-20(34-4)9-10-24(21)35-5/h9-11,13,16-17,19H,6-8,12,14-15H2,1-5H3
• InChIKey: QZBFJUXIARSTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine
• 别名: 2-[1-({1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-2-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.29290193
• LogD (pH = 7.4): 1.1608953
• Log P: 3.0183644
• 摩尔折射率: 137.4388 cm^3
• 极化性: 52.91831 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.54
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5