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

• ChemBase编号: 683189
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C23H30N6OS/c1-16(2)21-18(22(30)28(4)15-17-7-5-11-27(3)14-17)13-25-29(21)23-24-10-9-19(26-23)20-8-6-12-31-20/h6,8-10,12-13,16-17H,5,7,11,14-15H2,1-4H3
• InChIKey: LLVCYZIMXUPMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4185126
• LogD (pH = 7.4): 2.0743952
• Log P: 3.5385764
• 摩尔折射率: 125.8715 cm^3
• 极化性: 48.385822 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5