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

• ChemBase编号: 536246
• 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(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N6/c1-14-11-15(2)24-19-18(14)20(23-13-22-19)25-16-6-9-26(10-7-16)12-17-5-3-4-8-21-17/h3-5,8,11,13,16H,6-7,9-10,12H2,1-2H3,(H,22,23,24,25)
• InChIKey: ASYOJFHDBJRCPE-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-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 5,7-dimethyl-N-[1-(pyridin-2-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): 0.03479991
• LogD (pH = 7.4): 1.5962662
• Log P: 1.8595006
• 摩尔折射率: 105.741 cm^3
• 极化性: 39.698837 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