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

• ChemBase编号: 786317
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-17(9-13-10-20-19(27)23-18(13)26)24-7-3-4-12(11-24)8-16-21-14-5-1-2-6-15(14)22-16/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,21,22)(H2,20,23,26,27)
• InChIKey: ZNGLSZGEQJLHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.670485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.015432787
• LogD (pH = 7.4): 0.2442616
• Log P: 0.2505762
• 摩尔折射率: 97.8539 cm^3
• 极化性: 38.679405 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4