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

• ChemBase编号: 858913
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-23-18(26)13(10-20-19(23)27)9-16(25)24-8-4-5-12(11-24)17-21-14-6-2-3-7-15(14)22-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,20,27)(H,21,22)
• InChIKey: YOVCLWMAUMTHEA-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}-3-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}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.529589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16502108
• LogD (pH = 7.4): 0.3600593
• Log P: 0.36360452
• 摩尔折射率: 98.0985 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: 1.66
• LOG S: -3.3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3