2-(adamantan-1-yl)-6-{2-[(3-methoxypyrazin-2-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 535670
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C23CC4CC(C2)CC(C3)C4)[nH]c(=O)cc(n1)CCNc1c(nccn1)OC
• Canonical SMILES: COc1nccnc1NCCc1nc([nH]c(=O)c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O2/c1-28-19-18(23-4-5-24-19)22-3-2-16-9-17(27)26-20(25-16)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,2-3,6-8,10-12H2,1H3,(H,22,23)(H,25,26,27)
• InChIKey: YSXJECOSBMXSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-6-{2-[(3-methoxypyrazin-2-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(adamantan-1-yl)-6-{2-[(3-methoxypyrazin-2-yl)amino]ethyl}-3H-pyrimidin-4-one
• 别名: 2-(1-adamantyl)-6-{2-[(3-methoxypyrazin-2-yl)amino]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.192355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8694928
• LogD (pH = 7.4): 1.8635081
• Log P: 1.8696605
• 摩尔折射率: 108.0894 cm^3
• 极化性: 40.4619 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.86
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6