5-(methoxymethyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 732292
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C26H28N6O2S/c1-17-13-28-26(30-24(17)23-7-5-11-35-23)32-22(16-34-3)20(15-29-32)25(33)27-14-18-8-9-21-19(12-18)6-4-10-31(21)2/h5,7-9,11-13,15H,4,6,10,14,16H2,1-3H3,(H,27,33)
• InChIKey: XOXCFBUHTCKJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.071079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.229663
• LogD (pH = 7.4): 4.3237114
• Log P: 4.3250537
• 摩尔折射率: 140.0968 cm^3
• 极化性: 52.676617 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.51
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6