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

• ChemBase编号: 562791
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C24H30N6O2/c1-17-20(23(31)29(3)16-18-8-7-13-28(2)15-18)14-26-30(17)24-25-12-11-21(27-24)19-9-5-6-10-22(19)32-4/h5-6,9-12,14,18H,7-8,13,15-16H2,1-4H3
• InChIKey: NGQNWHUNZIRPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4058506
• LogD (pH = 7.4): 1.2487205
• Log P: 2.7162619
• 摩尔折射率: 126.4492 cm^3
• 极化性: 48.560303 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.48
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5