2-cyclopropyl-4-hydroxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrimidine-5-carboxamide

• ChemBase编号: 716951
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1c(c(C(=O)NCCSCc2c(nc[nH]2)C)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-9-12(19-8-18-9)7-23-5-4-16-14(21)11-6-17-13(10-2-3-10)20-15(11)22/h6,8,10H,2-5,7H2,1H3,(H,16,21)(H,18,19)(H,17,20,22)
• InChIKey: JXRWBJDZQJSYLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898351
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5208404
• LogD (pH = 7.4): 1.3298851
• Log P: 1.3815898
• 摩尔折射率: 90.3809 cm^3
• 极化性: 33.519497 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7