N-[3-(dimethylamino)propyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpiperidin-3-amine

• ChemBase编号: 516626
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1c(C)nc2n1ccc(c2)C)C)C
• InChI: InChI=1S/C21H33N5O/c1-16-9-13-26-19(14-16)22-17(2)20(26)21(27)25-12-6-8-18(15-25)24(5)11-7-10-23(3)4/h9,13-14,18H,6-8,10-12,15H2,1-5H3
• InChIKey: FCRSAAXNWBPIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpiperidin-3-amine
• 别名: N-{1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2423825
• LogD (pH = 7.4): -1.5614853
• Log P: 1.1851479
• 摩尔折射率: 112.4332 cm^3
• 极化性: 42.238148 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6