5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 675785
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O3/c1-10-3-2-4-13-14(10)21-15(20-13)11-5-7-23(8-6-11)17(25)12-9-19-18(26)22-16(12)24/h2-4,9,11H,5-8H2,1H3,(H,20,21)(H2,19,22,24,26)
• InChIKey: BRYAOLYSOGJKCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20921741
• LogD (pH = 7.4): 0.5462817
• Log P: 0.5648081
• 摩尔折射率: 93.8478 cm^3
• 极化性: 36.765812 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2