dimethyl({2-[2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 690270
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-16-19(27-11-5-4-8-18(27)23-16)21(28)26-10-6-7-17(15-26)20-22-9-12-25(20)14-13-24(2)3/h4-5,8-9,11-12,17H,6-7,10,13-15H2,1-3H3
• InChIKey: WLYPAHVYQPNIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-(2-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.769546
• LogD (pH = 7.4): -0.7487747
• Log P: 0.78143805
• 摩尔折射率: 111.2307 cm^3
• 极化性: 41.59096 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.88
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5