2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 394012
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CC=C)c(nc(nc1)C)C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19N3OS/c1-5-8-19(10-14-7-6-11(2)21-14)16(20)15-9-17-13(4)18-12(15)3/h5-7,9H,1,8,10H2,2-4H3
• InChIKey: BQQCZVLXXIWXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-2,4-dimethyl-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0452347
• LogD (pH = 7.4): 3.0454834
• Log P: 3.0454867
• 摩尔折射率: 86.5315 cm^3
• 极化性: 32.03909 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.67
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5