5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(5-hydroxyadamantan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 764080
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: n1(c(c(C(=O)NC2C3CC4(CC2CC(C3)C4)O)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1C2CC3CC1CC(C2)(C3)O)C
• InChI: InChI=1S/C27H31N5O2S/c1-14-7-20(15(2)35-14)22-5-6-28-26(30-22)32-24(17-3-4-17)21(13-29-32)25(33)31-23-18-8-16-9-19(23)12-27(34,10-16)11-18/h5-7,13,16-19,23,34H,3-4,8-12H2,1-2H3,(H,31,33)
• InChIKey: ZMWNYUWOTHEFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(5-hydroxyadamantan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(5-hydroxyadamantan-2-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4778147
• LogD (pH = 7.4): 4.4778214
• Log P: 4.477822
• 摩尔折射率: 136.4631 cm^3
• 极化性: 52.496536 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -7.92
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5