6-[3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 347141
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(CC2)N(C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(C1)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H28N6O/c1-5-24(14-18-20-9-11-23(18)4)19(26)15-6-7-17(21-12-15)25-10-8-16(13-25)22(2)3/h6-7,9,11-12,16H,5,8,10,13-14H2,1-4H3
• InChIKey: SCAZAFPXTFCHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[3-(dimethylamino)-1-pyrrolidinyl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.809796
• LogD (pH = 7.4): -0.71344274
• Log P: 0.98256713
• 摩尔折射率: 104.6404 cm^3
• 极化性: 38.94343 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4