1-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 511779
• 分子式: C16H18ClN5O3
• 平均质量: 363.79882
• 单一同位素质量: 363.10981714
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18ClN5O3/c1-11-9-22(16(25)19-15(11)24)10-14(23)21-6-4-20(5-7-21)13-3-2-12(17)8-18-13/h2-3,8-9H,4-7,10H2,1H3,(H,19,24,25)
• InChIKey: DJNZOWMCPWSPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56917274
• LogD (pH = 7.4): 0.5999025
• Log P: 0.60139793
• 摩尔折射率: 92.4333 cm^3
• 极化性: 34.757214 Å^3
• 极化表面积: 85.85 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: 0.48
• LOG S: -2.26
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3