5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 696286
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C3)CC(C4)C5)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H26N4O2/c24-17-16(11-20-12-21-17)18(25)22-1-3-23(4-2-22)19-8-13-5-14(9-19)7-15(6-13)10-19/h11-15H,1-10H2,(H,20,21,24)
• InChIKey: JNSBKUSBCXPASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.363412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5570636
• LogD (pH = 7.4): -0.9396296
• Log P: 0.1471003
• 摩尔折射率: 94.216 cm^3
• 极化性: 36.523872 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2