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

• ChemBase编号: 352187
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H28N6/c1-5-15(24-8-6-23(4)7-9-24)11-19-17-16-13(2)10-14(3)22-18(16)21-12-20-17/h10,12,15H,5-9,11H2,1-4H3,(H,19,20,21,22)
• InChIKey: JOLQEOQRDDEUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.09025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80339473
• LogD (pH = 7.4): 0.95481503
• Log P: 2.0492835
• 摩尔折射率: 101.3684 cm^3
• 极化性: 38.057674 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: 1.13
• LOG S: -1.55
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5