6-[methyl(1,2-oxazol-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 749041
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C19H27N5O2/c1-23-11-4-3-5-17(23)8-10-20-19(25)15-6-7-18(21-13-15)24(2)14-16-9-12-26-22-16/h6-7,9,12-13,17H,3-5,8,10-11,14H2,1-2H3,(H,20,25)
• InChIKey: AJFUHTYUKWQBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(1,2-oxazol-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(1,2-oxazol-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[(3-isoxazolylmethyl)(methyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.609722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6705887
• LogD (pH = 7.4): -0.10453232
• Log P: 1.691619
• 摩尔折射率: 102.8474 cm^3
• 极化性: 38.201786 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.68
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7