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

• ChemBase编号: 719380
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H19N5O3/c1-10-4-2-6-12-15(10)22-16(19-12)11-5-3-7-23(9-11)17(25)13-8-14(24)21-18(26)20-13/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,19,22)(H2,20,21,24,26)
• InChIKey: YRXSOWVRPHHNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 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: 8.813944
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4191605
• LogD (pH = 7.4): 0.738051
• Log P: 0.761099
• 摩尔折射率: 94.9248 cm^3
• 极化性: 36.76574 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: 0.69
• LOG S: -2.37
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2