2-methyl-4-{[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}pentan-2-ol

• ChemBase编号: 719274
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(CC(O)(C)C)C
• Canonical SMILES: CC(CC(O)(C)C)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H27N3O/c1-13(12-17(2,3)21)18-11-7-10-16-19-14-8-5-6-9-15(14)20(16)4/h5-6,8-9,13,18,21H,7,10-12H2,1-4H3
• InChIKey: NMZGLTSFYBAVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}pentan-2-ol
• IUPAC传统名: 2-methyl-4-{[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]amino}pentan-2-ol
• 别名: 2-methyl-4-{[3-(1-methyl-1H-benzimidazol-2-yl)propyl]amino}pentan-2-ol

理论计算性质

JChem

• Acid pKa: 15.346837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5605341
• LogD (pH = 7.4): -0.44526717
• Log P: 2.1239538
• 摩尔折射率: 86.5281 cm^3
• 极化性: 35.08576 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7