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

• ChemBase编号: 618113
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C21H32N6/c1-16-13-17(2)25-20-18(16)19(23-15-24-20)22-14-21(7-5-4-6-8-21)27-11-9-26(3)10-12-27/h13,15H,4-12,14H2,1-3H3,(H,22,23,24,25)
• InChIKey: FACGQYDYKITBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.901741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35422823
• LogD (pH = 7.4): 1.2550461
• Log P: 2.8332253
• 摩尔折射率: 113.3294 cm^3
• 极化性: 42.857063 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: 2.09
• LOG S: -2.66
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4