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

• ChemBase编号: 564561
• 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)NCC2(CC2)Cn2cncc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H18N6O2S/c1-11-21-13(7-26-11)14-19-6-12(16(25)22-14)15(24)20-8-17(2-3-17)9-23-5-4-18-10-23/h4-7,10H,2-3,8-9H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: IJMCJIKAMMWNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.59543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4010392
• LogD (pH = 7.4): 1.9740294
• Log P: 2.0509825
• 摩尔折射率: 107.443 cm^3
• 极化性: 36.77406 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6