6-(3-hydroxyazetidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 455054
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)17-19-7-9-22(17)8-3-6-20-18(25)14-4-5-16(21-10-14)23-11-15(24)12-23/h4-5,7,9-10,13,15,24H,3,6,8,11-12H2,1-2H3,(H,20,25)
• InChIKey: JBCIEKLNJSUQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyazetidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.374986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0121151665
• LogD (pH = 7.4): 0.9047156
• Log P: 1.0640048
• 摩尔折射率: 97.0598 cm^3
• 极化性: 36.217056 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7