N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 419389
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(N2CCC(CC2)NCCCNc2cnccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCCNc1cccnc1
• InChI: InChI=1S/C19H28N6/c1-15-13-16(2)24-19(23-15)25-11-6-17(7-12-25)21-9-4-10-22-18-5-3-8-20-14-18/h3,5,8,13-14,17,21-22H,4,6-7,9-12H2,1-2H3
• InChIKey: KZCLUOBLAQCTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7954843
• LogD (pH = 7.4): -1.850823
• Log P: 0.85985017
• 摩尔折射率: 103.4276 cm^3
• 极化性: 38.573402 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7