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

• ChemBase编号: 751352
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H30N6/c1-15-12-16(2)24-19-17(15)18(22-14-23-19)21-13-20(6-4-5-7-20)26-10-8-25(3)9-11-26/h12,14H,4-11,13H2,1-3H3,(H,21,22,23,24)
• InChIKey: FWRMLEUOWVTAKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.901741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6853043
• LogD (pH = 7.4): 1.0001855
• Log P: 2.3886566
• 摩尔折射率: 108.7284 cm^3
• 极化性: 41.0126 Å^3
• 极化表面积: 57.18 Å^2