3-{4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 554979
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H31N5O/c1-14(2)19-21-12-17(15(3)22-19)20(26)25-10-8-24(9-11-25)18-13-23-6-4-16(18)5-7-23/h12,14,16,18H,4-11,13H2,1-3H3
• InChIKey: NQRRDIGPRKLMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.350159
• LogD (pH = 7.4): -0.56112945
• Log P: 1.3669026
• 摩尔折射率: 104.0318 cm^3
• 极化性: 39.71091 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3