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

• ChemBase编号: 323766
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H28N6O/c1-15-11-23-17(13-22-15)14-25-19-7-6-16(12-24-19)20(27)21-9-8-18-5-3-4-10-26(18)2/h6-7,11-13,18H,3-5,8-10,14H2,1-2H3,(H,21,27)(H,24,25)
• InChIKey: PGDWSBROLFIGLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0035474
• LogD (pH = 7.4): -1.4096222
• Log P: 0.38783318
• 摩尔折射率: 107.4483 cm^3
• 极化性: 40.33948 Å^3
• 极化表面积: 83.04 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: 1.93
• LOG S: -4.29
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7