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

• ChemBase编号: 386972
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C24H30N6OS/c1-15-11-19(16(2)32-15)21-8-9-25-24(28-21)30-22(18-6-7-18)20(13-27-30)23(31)26-12-17-5-4-10-29(3)14-17/h8-9,11,13,17-18H,4-7,10,12,14H2,1-3H3,(H,26,31)
• InChIKey: REAHBUFZPJQDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0207186
• LogD (pH = 7.4): 2.673106
• Log P: 4.1461897
• 摩尔折射率: 129.5011 cm^3
• 极化性: 49.32936 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.05
• LOG S: -6.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6