N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 763473
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(CCNC)C)cc1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-21-11-12-24(2)19-8-7-15(13-23-19)20(25)22-10-9-16-14-26-17-5-3-4-6-18(17)27-16/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: HBNDCVBLDQHORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{methyl[2-(methylamino)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.618428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5732931
• LogD (pH = 7.4): -0.48208106
• Log P: 1.6025679
• 摩尔折射率: 104.9247 cm^3
• 极化性: 39.88638 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8