N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 599557
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C23H30N6O2/c1-16-18(21(30)25-14-23(2,3)15-28(4)5)13-26-29(16)22-24-12-11-19(27-22)17-9-7-8-10-20(17)31-6/h7-13H,14-15H2,1-6H3,(H,25,30)
• InChIKey: IJFIPWCRHCAKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.583091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3170656
• LogD (pH = 7.4): 1.100515
• Log P: 3.0139015
• 摩尔折射率: 123.026 cm^3
• 极化性: 47.44834 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6