2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide

• ChemBase编号: 315591
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N(C1CC1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C1CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-13(2)12-25(17-3-4-17)20(27)18-11-23-21(24-19(18)26)22-8-14-5-15(9-22)7-16(6-14)10-22/h11,13-17H,3-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: IYFVJEAGGPKTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-cyclopropyl-4-hydroxy-N-isobutylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0089207
• LogD (pH = 7.4): 5.0087786
• Log P: 5.008924
• 摩尔折射率: 105.2129 cm^3
• 极化性: 40.30233 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.73
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5