2-(adamantan-1-yl)-4-hydroxy-N-(morpholin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 590033
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3nc(c(C(=O)NCC4OCCNC4)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC1CNCCO1
• InChI: InChI=1S/C20H28N4O3/c25-17(22-10-15-9-21-1-2-27-15)16-11-23-19(24-18(16)26)20-6-12-3-13(7-20)5-14(4-12)8-20/h11-15,21H,1-10H2,(H,22,25)(H,23,24,26)
• InChIKey: PCUHLRKBVXIBMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.901082
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.25393268
• LogD (pH = 7.4): 1.4860772
• Log P: 2.4746902
• 摩尔折射率: 100.8299 cm^3
• 极化性: 38.87003 Å^3
• 极化表面积: 96.37 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: 6
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.94
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4