N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 769323
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(C(=O)N(CCSc2ccc(cc2)C)C)ccnc1C(C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3OS/c1-13(2)17-19-10-9-16(20-17)18(22)21(4)11-12-23-15-7-5-14(3)6-8-15/h5-10,13H,11-12H2,1-4H3
• InChIKey: XPHDVGFMVYDLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0677547
• LogD (pH = 7.4): 4.0677648
• Log P: 4.0677648
• 摩尔折射率: 97.1402 cm^3
• 极化性: 36.752377 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6