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

• ChemBase编号: 734977
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2nc(ccc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cccc(n1)C
• InChI: InChI=1S/C21H29N5O/c1-16-6-5-7-18(25-16)15-24-20-10-9-17(14-23-20)21(27)22-12-11-19-8-3-4-13-26(19)2/h5-7,9-10,14,19H,3-4,8,11-13,15H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: WAECKGULAQNDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8062027
• LogD (pH = 7.4): -0.19221777
• Log P: 1.6055056
• 摩尔折射率: 109.6052 cm^3
• 极化性: 41.23199 Å^3
• 极化表面积: 70.15 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: 2.89
• LOG S: -4.74
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7