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

• ChemBase编号: 360622
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(c3nc(c(C(=O)NCC(O)COCC)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCOCC(CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C20H29N3O4/c1-2-27-11-15(24)9-21-17(25)16-10-22-19(23-18(16)26)20-6-12-3-13(7-20)5-14(4-12)8-20/h10,12-15,24H,2-9,11H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: MULBRXLHJUXIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.87006
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.71314
• LogD (pH = 7.4): 2.7130003
• Log P: 2.713143
• 摩尔折射率: 101.1154 cm^3
• 极化性: 38.710735 Å^3
• 极化表面积: 104.57 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: 6
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7