1,3-dimethyl-6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 621149
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-6-4-8-14-17(12)22-18(21-14)13-7-5-9-25(11-13)19(27)15-10-16(26)24(3)20(28)23(15)2/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,21,22)
• InChIKey: DEZRZIIFJWHYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8667212
• LogD (pH = 7.4): 1.2016454
• Log P: 1.208451
• 摩尔折射率: 104.7182 cm^3
• 极化性: 40.44083 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 1.8
• LOG S: -3.52
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 2