2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 402581
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-24-3-2-4-25(6-5-24)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3,(H,22,23,26)
• InChIKey: KFRWJPQSVCOAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.870413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1927835
• LogD (pH = 7.4): 2.8568068
• Log P: 3.2496436
• 摩尔折射率: 105.173 cm^3
• 极化性: 39.99231 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2