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

• ChemBase编号: 391234
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C23H30N6O2S/c1-15-12-18(17(3)32-15)20-6-7-24-22(27-20)29-16(2)19(13-26-29)21(30)25-14-23(4,5)28-8-10-31-11-9-28/h6-7,12-13H,8-11,14H2,1-5H3,(H,25,30)
• InChIKey: CXCCXOKAPPUXIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6884208
• LogD (pH = 7.4): 3.6437495
• Log P: 3.6907527
• 摩尔折射率: 128.288 cm^3
• 极化性: 48.915638 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: 3.32
• LOG S: -5.05
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6