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

• ChemBase编号: 741897
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-12-9-24(19(27)22-18(12)26)11-16(25)23-8-4-5-13(10-23)17-20-14-6-2-3-7-15(14)21-17/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,20,21)(H,22,26,27)
• InChIKey: BLWHOJWDUYRWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.99333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5186678
• LogD (pH = 7.4): 0.7129404
• Log P: 0.71726096
• 摩尔折射率: 97.9167 cm^3
• 极化性: 38.679146 Å^3
• 极化表面积: 98.4 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: 1.05
• LOG S: -2.77
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3