4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 463364
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cncnc1C)Cc1ccncc1
• InChI: InChI=1S/C18H18N4OS/c1-13-3-4-16(24-13)11-22(10-15-5-7-19-8-6-15)18(23)17-9-20-12-21-14(17)2/h3-9,12H,10-11H2,1-2H3
• InChIKey: ZPTCYIUQUNBFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1594949
• LogD (pH = 7.4): 2.2674942
• Log P: 2.269114
• 摩尔折射率: 95.2001 cm^3
• 极化性: 35.52784 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.25
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5