4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 627438
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2cnc(nc2C)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-10(2)16-21-9-13(11(3)22-16)17(24)23-19-15(18(25)20-4)12-7-5-6-8-14(12)26-19/h9-10H,5-8H2,1-4H3,(H,20,25)(H,23,24)
• InChIKey: ZCXSGQRHNUYAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.110639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9462218
• LogD (pH = 7.4): 3.9462347
• Log P: 3.9463177
• 摩尔折射率: 104.3342 cm^3
• 极化性: 38.224426 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4