2-(adamantan-1-yl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 839128
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C1CCN(CC1)C)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCC(CC1)c1cc(=O)[nH]c(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O/c1-23-4-2-16(3-5-23)17-9-18(24)22-19(21-17)20-10-13-6-14(11-20)8-15(7-13)12-20/h9,13-16H,2-8,10-12H2,1H3,(H,21,22,24)
• InChIKey: UEDXCEUTDOBQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(adamantan-1-yl)-6-(1-methylpiperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(1-adamantyl)-6-(1-methylpiperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.421252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7825815
• LogD (pH = 7.4): 0.7971773
• Log P: 1.9359998
• 摩尔折射率: 96.4339 cm^3
• 极化性: 37.142227 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2