2-cyclopropyl-4-hydroxy-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 514069
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCO)c(nc(nc1)C1CC1)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21N3O3S/c1-25-14-6-2-12(3-7-14)11-21(8-9-22)18(24)15-10-19-16(13-4-5-13)20-17(15)23/h2-3,6-7,10,13,22H,4-5,8-9,11H2,1H3,(H,19,20,23)
• InChIKey: ZCPSFXAAEWYKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2071688
• LogD (pH = 7.4): 3.2070343
• Log P: 3.2071726
• 摩尔折射率: 99.5759 cm^3
• 极化性: 37.3435 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7