N-benzyl-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-6-phenylpyridine-3-carboxamide

• ChemBase编号: 590370
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(nc(cc1)c1ccccc1)N(C)C)C(=O)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(nc1N(C)C)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-27(2)17-18-29(19-20-11-7-5-8-12-20)25(30)22-15-16-23(26-24(22)28(3)4)21-13-9-6-10-14-21/h5-16H,17-19H2,1-4H3
• InChIKey: VSIRRLRYNUJRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-6-phenylpyridine-3-carboxamide
• IUPAC传统名: N-benzyl-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-6-phenylpyridine-3-carboxamide
• 别名: N-benzyl-2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-6-phenylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6210786
• LogD (pH = 7.4): 3.433074
• Log P: 4.5322604
• 摩尔折射率: 124.9109 cm^3
• 极化性: 48.436573 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 5.4
• LOG S: -4.28
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6