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

• ChemBase编号: 606949
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-9-19(27-16)15-25(3)20-10-8-17(14-23-20)21(26)22-12-11-18-6-4-5-13-24(18)2/h7-10,14,18H,4-6,11-13,15H2,1-3H3,(H,22,26)
• InChIKey: XLIBEFKAFYKRPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85615784
• LogD (pH = 7.4): 0.70930177
• Log P: 2.5054097
• 摩尔折射率: 109.4682 cm^3
• 极化性: 40.836666 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 4.07
• LOG S: -4.55
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7