1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 714444
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(c1c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H28N4O3/c1-12-10-22-17(26)2-3-25(12)19(28)16-11-23-20(24-18(16)27)21-7-13-4-14(8-21)6-15(5-13)9-21/h11-15H,2-10H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: RXURCGJMNWDDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[2-(1-adamantyl)-4-hydroxypyrimidin-5-yl]carbonyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.860334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7448459
• LogD (pH = 7.4): 2.7447028
• Log P: 2.7448492
• 摩尔折射率: 104.2102 cm^3
• 极化性: 39.712894 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.54
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2