5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 717024
• 分子式: C26H34N6O2S
• 平均质量: 494.65216
• 单一同位素质量: 494.24639536
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCC1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C26H34N6O2S/c1-19-15-27-25(30-23(19)22-9-8-14-35-22)32-21(17-34-2)20(16-29-32)24(33)28-18-26(10-4-5-11-26)31-12-6-3-7-13-31/h8-9,14-16H,3-7,10-13,17-18H2,1-2H3,(H,28,33)
• InChIKey: KCVKTNFCEHDYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9305274
• LogD (pH = 7.4): 2.5001278
• Log P: 4.1555605
• 摩尔折射率: 139.6089 cm^3
• 极化性: 53.8722 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7