2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 450312
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H27N3O2/c1-3-4-22(2)17(24)15-11-20-18(21-16(15)23)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,3-10H2,1-2H3,(H,20,21,23)
• InChIKey: JYHLWHHWPWCQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-propylpyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.869116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1922364
• LogD (pH = 7.4): 4.192096
• Log P: 4.1922393
• 摩尔折射率: 93.5301 cm^3
• 极化性: 35.51074 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.82
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4