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

• ChemBase编号: 566350
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: n1(c2nc(c3sccc3)c(cn2)C)c(c(cn1)C(=O)NCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H26N6OS/c1-14-10-23-21(25-19(14)18-7-5-9-29-18)27-15(2)17(12-24-27)20(28)22-11-16-6-4-8-26(3)13-16/h5,7,9-10,12,16H,4,6,8,11,13H2,1-3H3,(H,22,28)
• InChIKey: YMFYKTYQGLZGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18726274
• LogD (pH = 7.4): 1.4634055
• Log P: 2.9408264
• 摩尔折射率: 117.0204 cm^3
• 极化性: 44.625206 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5