N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine

• ChemBase编号: 554794
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23N5O3/c1-14-19(26-9-3-7-22-21(26)23-14)20(27)25-8-2-4-16(13-25)24-15-5-6-17-18(12-15)29-11-10-28-17/h3,5-7,9,12,16,24H,2,4,8,10-11,13H2,1H3
• InChIKey: ILMUJQAEJSBEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23656264
• LogD (pH = 7.4): 0.40717876
• Log P: 0.40985468
• 摩尔折射率: 110.5818 cm^3
• 极化性: 40.567955 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.83
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3