2-tert-butyl-4-hydroxy-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 473805
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1c(nc(nc1)C(C)(C)C)O)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-14-12-15-8-6-7-9-17(15)25(14)11-10-24(5)19(27)16-13-22-20(21(2,3)4)23-18(16)26/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,26)
• InChIKey: DEVJLUIKOIDKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.882074
• LogD (pH = 7.4): 4.881939
• Log P: 4.8820777
• 摩尔折射率: 107.4372 cm^3
• 极化性: 41.355515 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5