6-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 659701
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)c2nccn2C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2/c1-18-6-4-15-13(18)10-3-2-5-19(8-10)9-11-7-12(20)17-14(21)16-11/h4,6-7,10H,2-3,5,8-9H2,1H3,(H2,16,17,20,21)
• InChIKey: BKZVPKYFFXZWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.698836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.00359
• LogD (pH = 7.4): -1.0016764
• Log P: -0.4556262
• 摩尔折射率: 78.9933 cm^3
• 极化性: 29.527073 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.19
• LOG S: -2.78
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3