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

• ChemBase编号: 727947
• 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)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O3/c1-10-4-2-6-13-14(10)21-15(20-13)11-5-3-7-23(9-11)17(25)12-8-19-18(26)22-16(12)24/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,20,21)(H2,19,22,24,26)
• InChIKey: SZRBPZANAQFIGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 8.973739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37884164
• LogD (pH = 7.4): 0.702606
• Log P: 0.7207155
• 摩尔折射率: 93.6938 cm^3
• 极化性: 36.76574 Å^3

Provided by Chembridge

• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.37