2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 821310
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCN(Cc2cnc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-3-26-17-7-5-15(12-21-17)13-23-8-10-24(11-9-23)19-16(18(20)25)6-4-14(2)22-19/h4-7,12H,3,8-11,13H2,1-2H3,(H2,20,25)
• InChIKey: IAERAMBQGPWRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.048642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2739881
• LogD (pH = 7.4): 1.5035398
• Log P: 1.5875998
• 摩尔折射率: 102.3442 cm^3
• 极化性: 38.23558 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6