2-cyclopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 657253
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1cnc(nc1)C1CC1)C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)C1CC1)C)c1scc(n1)C
• InChI: InChI=1S/C15H18N4OS/c1-9-8-21-14(18-9)10(2)19(3)15(20)12-6-16-13(17-7-12)11-4-5-11/h6-8,10-11H,4-5H2,1-3H3
• InChIKey: QRBFNSYDNQGYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.720258
• LogD (pH = 7.4): 1.7203906
• Log P: 1.7203922
• 摩尔折射率: 81.8511 cm^3
• 极化性: 30.782295 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4