N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 315070
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCNc1ncc(cc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)17-20-10-11-23(17)15(4)18(24)21-9-5-8-19-16-7-6-14(3)12-22-16/h6-7,10-13,15H,5,8-9H2,1-4H3,(H,19,22)(H,21,24)
• InChIKey: BBGDBVXRGBHPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.384605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03678927
• LogD (pH = 7.4): 1.8535473
• Log P: 2.133185
• 摩尔折射率: 97.195 cm^3
• 极化性: 36.445072 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8