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

• ChemBase编号: 717308
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H26N6O2S/c1-15-16(19(28)23-14-21(2,3)26-8-10-29-11-9-26)13-24-27(15)20-22-7-6-17(25-20)18-5-4-12-30-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: CHSZIOXJGUUFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3934054
• LogD (pH = 7.4): 2.348734
• Log P: 2.3957372
• 摩尔折射率: 117.9595 cm^3
• 极化性: 45.405178 Å^3
• 极化表面积: 85.17 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: 2.83
• LOG S: -4.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6