N-benzyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 443163
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-16(10-20-14(2)21-13)18(23)22(12-17-19-8-9-24-17)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
• InChIKey: AWQAZXGMUASYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-benzyl-2,4-dimethyl-N-(1,3-thiazol-2-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): 2.2060914
• LogD (pH = 7.4): 2.2065346
• Log P: 2.2065403
• 摩尔折射率: 94.5706 cm^3
• 极化性: 35.55554 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: 1.85
• LOG S: -3.25
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5