2,4-dimethyl-N-[(3-methylphenyl)(thiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 754950
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(c1c(nc(nc1)C)C)NC(c1sccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H19N3OS/c1-12-6-4-7-15(10-12)18(17-8-5-9-24-17)22-19(23)16-11-20-14(3)21-13(16)2/h4-11,18H,1-3H3,(H,22,23)
• InChIKey: WQFVEHNSDBRFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(3-methylphenyl)(thiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(3-methylphenyl)(thiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[(3-methylphenyl)(2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.52054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6917493
• LogD (pH = 7.4): 3.6920033
• Log P: 3.6920068
• 摩尔折射率: 96.7398 cm^3
• 极化性: 36.342934 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.6
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4