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

• ChemBase编号: 457725
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2n(ccn2)C)C2CC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H18N6O2S/c1-10-20-13(9-26-10)15-19-7-12(16(24)21-15)17(25)23(11-3-4-11)8-14-18-5-6-22(14)2/h5-7,9,11H,3-4,8H2,1-2H3,(H,19,21,24)
• InChIKey: CVCJTPLTXJUQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.575928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6597617
• LogD (pH = 7.4): 2.2122023
• Log P: 2.2307963
• 摩尔折射率: 107.579 cm^3
• 极化性: 36.695045 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5