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

• ChemBase编号: 631592
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1c(nc(nc1)C1CC1)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C18H19N5O2/c1-9-3-6-13-14(7-9)22-15(21-13)10(2)20-17(24)12-8-19-16(11-4-5-11)23-18(12)25/h3,6-8,10-11H,4-5H2,1-2H3,(H,20,24)(H,21,22)(H,19,23,25)
• InChIKey: GUCVICQCKZSLGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8244295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2776437
• LogD (pH = 7.4): 3.5186837
• Log P: 3.5231175
• 摩尔折射率: 93.4006 cm^3
• 极化性: 36.056526 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.35
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4