1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 645941
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H27N5O3/c1-3-4-8-23-11-7-20-17(23)15-5-9-22(10-6-15)16(25)13-24-12-14(2)18(26)21-19(24)27/h7,11-12,15H,3-6,8-10,13H2,1-2H3,(H,21,26,27)
• InChIKey: ZWIVPRKXWVCGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.0014925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02275372
• LogD (pH = 7.4): 0.6724674
• Log P: 0.7042003
• 摩尔折射率: 100.8853 cm^3
• 极化性: 38.501717 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6