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

• ChemBase编号: 542001
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(onc(c1)C)CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-12-18(27-23-15)14-25(3)19-8-7-16(13-22-19)20(26)21-10-9-17-6-4-5-11-24(17)2/h7-8,12-13,17H,4-6,9-11,14H2,1-3H3,(H,21,26)
• InChIKey: YFMOXWIADDHKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6999218
• LogD (pH = 7.4): -0.13458018
• Log P: 1.6615185
• 摩尔折射率: 107.8386 cm^3
• 极化性: 39.961014 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: 2.65
• LOG S: -4.29
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7