6-[(2-hydroxyethyl)(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 649366
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)12-22-7-6-15(13-22)10-20-18(24)16-4-5-17(19-11-16)21(3)8-9-23/h4-5,11,14-15,23H,6-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: BPYUXMPISNMKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxyethyl)(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(2-hydroxyethyl)(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-[(2-hydroxyethyl)(methyl)amino]-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.568514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3616836
• LogD (pH = 7.4): -1.2978336
• Log P: 1.1709872
• 摩尔折射率: 98.2241 cm^3
• 极化性: 36.919853 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8