2-(adamantan-1-yl)-N-ethyl-4-hydroxy-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 645957
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CC
• InChI: InChI=1S/C19H27N3O3/c1-2-22(3-4-23)17(25)15-11-20-18(21-16(15)24)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14,23H,2-10H2,1H3,(H,20,21,24)
• InChIKey: IQGHTANDFKBMDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.864395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0070822
• LogD (pH = 7.4): 3.0069404
• Log P: 3.0070853
• 摩尔折射率: 95.2984 cm^3
• 极化性: 36.154163 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5