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

• ChemBase编号: 670023
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(c1cnc(nc1)NC)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H22N4OS/c1-13-5-7-15(8-6-13)23-10-4-9-21(3)16(22)14-11-19-17(18-2)20-12-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: SCQCJFMHZVHGGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3987389
• LogD (pH = 7.4): 2.398832
• Log P: 2.3988333
• 摩尔折射率: 98.5376 cm^3
• 极化性: 36.12278 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.71
• LOG S: -3.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7