2-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 780150
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cnc(nc1O)C(C)(C)C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-18(2,3)17-20-8-11(15(25)23-17)16(26)24(4)9-14-21-12-6-5-10(19)7-13(12)22-14/h5-8H,9H2,1-4H3,(H,21,22)(H,20,23,25)
• InChIKey: SRFPBSQOTRWNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.75662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.278679
• LogD (pH = 7.4): 4.3576326
• Log P: 4.358938
• 摩尔折射率: 99.8702 cm^3
• 极化性: 38.74735 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4