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

• ChemBase编号: 736642
• 分子式: C25H32N6O3S
• 平均质量: 496.62498
• 单一同位素质量: 496.22565991
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCC1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H32N6O3S/c1-18-14-26-24(29-22(18)21-6-5-13-35-21)31-20(16-33-2)19(15-28-31)23(32)27-17-25(7-3-4-8-25)30-9-11-34-12-10-30/h5-6,13-15H,3-4,7-12,16-17H2,1-2H3,(H,27,32)
• InChIKey: CYPZQSZNEJPCFY-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-(morpholin-4-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-(morpholin-4-yl)cyclopentyl]methyl}pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016797
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.711967
• LogD (pH = 7.4): 2.9768465
• Log P: 3.086694
• 摩尔折射率: 136.5414 cm^3
• 极化性: 52.736275 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.93
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7