2-(adamantan-1-yl)-N-(3-ethoxypropyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 775275
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(c3nc(c(C(=O)NCCCOCC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCOCCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c1-2-26-5-3-4-21-17(24)16-12-22-19(23-18(16)25)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15H,2-11H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: DDYSLBJYQQMOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(3-ethoxypropyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(3-ethoxypropyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-(3-ethoxypropyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.41743
• LogD (pH = 7.4): 3.4172914
• Log P: 3.4174333
• 摩尔折射率: 100.0183 cm^3
• 极化性: 38.060207 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7