2,4-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 632787
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1c2c(sc1CNC(=O)c1c(nc(nc1)C)C)CCCC2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H18N4OS/c1-9-11(7-16-10(2)18-9)15(20)17-8-14-19-12-5-3-4-6-13(12)21-14/h7H,3-6,8H2,1-2H3,(H,17,20)
• InChIKey: GYDNYAVZKYFMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.343291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7173451
• LogD (pH = 7.4): 1.7180097
• Log P: 1.7180187
• 摩尔折射率: 82.0578 cm^3
• 极化性: 30.630985 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.0
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3