5,7-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 645344
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC(CN1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCN(CC1)CC(Nc1ncnc2c1c(C)cc(n2)C)(C)C
• InChI: InChI=1S/C18H28N6/c1-13-10-14(2)21-16-15(13)17(20-12-19-16)22-18(3,4)11-24-8-6-23(5)7-9-24/h10,12H,6-9,11H2,1-5H3,(H,19,20,21,22)
• InChIKey: DIZHQGAFSHLLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[1,1-dimethyl-2-(4-methylpiperazin-1-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.039936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.044731
• LogD (pH = 7.4): 0.7132959
• Log P: 1.8073376
• 摩尔折射率: 101.4826 cm^3
• 极化性: 38.057602 Å^3
• 极化表面积: 57.18 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: 0.95
• LOG S: -1.4
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4