N-(2-hydroxyethyl)-4-{methyl[2-(oxan-2-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase编号: 391560
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cc(N(CCC2OCCCC2)C)ccn1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C16H25N3O3/c1-19(9-6-14-4-2-3-11-22-14)13-5-7-17-15(12-13)16(21)18-8-10-20/h5,7,12,14,20H,2-4,6,8-11H2,1H3,(H,18,21)
• InChIKey: CVBHUOAOIRURBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-{methyl[2-(oxan-2-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-{methyl[2-(oxan-2-yl)ethyl]amino}pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.518937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48834467
• LogD (pH = 7.4): 0.55585945
• Log P: 0.55679935
• 摩尔折射率: 85.9462 cm^3
• 极化性: 32.42659 Å^3
• 极化表面积: 74.69 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: 0.82
• LOG S: -2.14
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7