N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 731900
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N6/c1-14-10-15(2)24-19-18(14)20(23-13-22-19)25-17-5-8-26(9-6-17)12-16-4-3-7-21-11-16/h3-4,7,10-11,13,17H,5-6,8-9,12H2,1-2H3,(H,22,23,24,25)
• InChIKey: KNSXYIHRBCUPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 5,7-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.128803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7658438
• LogD (pH = 7.4): 1.0116415
• Log P: 1.7780287
• 摩尔折射率: 106.2632 cm^3
• 极化性: 39.69798 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.4
• LOG S: -0.63
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4