4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine

• ChemBase编号: 772813
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CCN(CC1)CC)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNc1ncnc2c1c(C)cc(n2)C)N(C)C
• InChI: InChI=1S/C19H30N6/c1-6-25-9-7-19(8-10-25,24(4)5)12-20-17-16-14(2)11-15(3)23-18(16)22-13-21-17/h11,13H,6-10,12H2,1-5H3,(H,20,21,22,23)
• InChIKey: RMVKPAOTUKIOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine
• IUPAC传统名: 4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.897406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5799487
• LogD (pH = 7.4): -1.046472
• Log P: 1.5704492
• 摩尔折射率: 106.4648 cm^3
• 极化性: 39.902203 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.43
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5