5-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 479693
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H20ClN5O2/c1-11-14(17(25)21-12(2)20-11)9-16(24)23-7-5-22(6-8-23)15-4-3-13(18)10-19-15/h3-4,10H,5-9H2,1-2H3,(H,20,21,25)
• InChIKey: VRBDPJLGWRPBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54004824
• LogD (pH = 7.4): 0.56611085
• Log P: 0.57234526
• 摩尔折射率: 96.9179 cm^3
• 极化性: 36.048687 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3