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

• ChemBase编号: 340158
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-11-13(18(26)23-19(27)20-11)9-16(25)24-8-4-5-12(10-24)17-21-14-6-2-3-7-15(14)22-17/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,21,22)(H2,20,23,26,27)
• InChIKey: OXFGOXCHZXFRSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.930796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14340575
• LogD (pH = 7.4): 0.33751145
• Log P: 0.34200117
• 摩尔折射率: 99.0209 cm^3
• 极化性: 38.679146 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3