2-tert-butyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 715448
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(c(C(=O)NCCc2c([nH]c3c2cc(C#N)cc3)C)cnc1C(C)(C)C)O
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cnc(nc1O)C(C)(C)C)c([nH]2)C
• InChI: InChI=1S/C21H23N5O2/c1-12-14(15-9-13(10-22)5-6-17(15)25-12)7-8-23-18(27)16-11-24-20(21(2,3)4)26-19(16)28/h5-6,9,11,25H,7-8H2,1-4H3,(H,23,27)(H,24,26,28)
• InChIKey: VCPHFBPOZBSOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8891945
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4699264
• LogD (pH = 7.4): 4.4697933
• Log P: 4.4699297
• 摩尔折射率: 108.644 cm^3
• 极化性: 41.341118 Å^3
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.26
• LOG S: -5.0
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 5