2-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 467696
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)CCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3OS/c1-14-4-8-17(9-5-14)24-11-3-10-22(2)19(23)16-12-20-18(21-13-16)15-6-7-15/h4-5,8-9,12-13,15H,3,6-7,10-11H2,1-2H3
• InChIKey: BXGFAKTUMRQPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4292057
• LogD (pH = 7.4): 3.4292126
• Log P: 3.4292126
• 摩尔折射率: 100.4214 cm^3
• 极化性: 37.860638 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7