5-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 431718
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H27N5O3/c1-3-4-8-23-10-7-20-17(23)14-6-5-9-24(12-14)16(25)11-15-13(2)21-19(27)22-18(15)26/h7,10,14H,3-6,8-9,11-12H2,1-2H3,(H2,21,22,26,27)
• InChIKey: PXXAMETZJDPXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18290167
• LogD (pH = 7.4): 0.45468754
• Log P: 0.48484805
• 摩尔折射率: 101.8355 cm^3
• 极化性: 38.50163 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 6