5-methyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 494003
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: n1(c(c(C(=O)NC(Cc2nc(ccc2)C)C)cn1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: CC(NC(=O)c1cnn(c1C)c1nccc(n1)c1cccnc1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H23N7O/c1-15-6-4-8-19(27-15)12-16(2)28-22(31)20-14-26-30(17(20)3)23-25-11-9-21(29-23)18-7-5-10-24-13-18/h4-11,13-14,16H,12H2,1-3H3,(H,28,31)
• InChIKey: GIOISCNSNDEJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[4-(pyridin-3-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1-[4-(3-pyridinyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.068822
• LogD (pH = 7.4): 2.2736309
• Log P: 2.2768514
• 摩尔折射率: 118.4053 cm^3
• 极化性: 45.59813 Å^3
• 极化表面积: 98.48 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: 1
• Log P: 1.71
• LOG S: -5.85
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6