2-(adamantan-1-yl)-5-(2-ethylmorpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 441946
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC(OCC2)CC)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c1-2-16-12-24(3-4-27-16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,2-10,12H2,1H3,(H,22,23,25)
• InChIKey: NASFALBDUGSDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-(2-ethylmorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-(2-ethylmorpholine-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(2-ethylmorpholin-4-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.862011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.960355
• LogD (pH = 7.4): 3.9602127
• Log P: 3.9603584
• 摩尔折射率: 102.2748 cm^3
• 极化性: 39.17549 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3