5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-2-cyclopropylpyrimidin-4-ol

• ChemBase编号: 767824
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C1CC1
• InChI: InChI=1S/C21H23N5O2/c27-20-15(11-22-19(25-20)14-7-8-14)21(28)26-9-3-4-13(12-26)10-18-23-16-5-1-2-6-17(16)24-18/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,23,24)(H,22,25,27)
• InChIKey: QMRGUUDFKSATDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-2-cyclopropylpyrimidin-4-ol
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-2-cyclopropylpyrimidin-4-ol
• 别名: 5-{[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]carbonyl}-2-cyclopropylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.843918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.29645
• LogD (pH = 7.4): 3.5284858
• Log P: 3.532702
• 摩尔折射率: 105.5576 cm^3
• 极化性: 40.93061 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4