2-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 411847
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CCN(C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-25(6-5-24(2)3)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,4-12H2,1-3H3,(H,22,23,26)
• InChIKey: XMAZOKAHLMDTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.906579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8221689
• LogD (pH = 7.4): 2.6024747
• Log P: 3.699898
• 摩尔折射率: 107.0252 cm^3
• 极化性: 40.716328 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6