4-(4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 710788
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(NC(c3cc4c(OCCO4)cc3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-19(24-20(21)22-13)25-7-5-16(6-8-25)23-14(2)15-3-4-17-18(12-15)27-10-9-26-17/h3-4,11-12,14,16,23H,5-10H2,1-2H3,(H2,21,22,24)
• InChIKey: LUUXGCYIEKLDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9960563
• LogD (pH = 7.4): -0.83588797
• Log P: 2.031406
• 摩尔折射率: 106.8475 cm^3
• 极化性: 40.166676 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4