6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 747776
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(cc(o1)C)CNc1ncc(C(=O)NCCC2N(C)CCCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1noc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-14-11-16(23-26-14)13-22-18-7-6-15(12-21-18)19(25)20-9-8-17-5-3-4-10-24(17)2/h6-7,11-12,17H,3-5,8-10,13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: XQPRQKXWBZPGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-{[(5-methyl-3-isoxazolyl)methyl]amino}-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.630177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.135392
• LogD (pH = 7.4): -0.54153705
• Log P: 1.2559146
• 摩尔折射率: 103.7623 cm^3
• 极化性: 38.126198 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 2.14
• LOG S: -4.12
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7