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

• ChemBase编号: 831046
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(N1CCCC1)C(C)C
• Canonical SMILES: CC(C(N1CCCC1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C18H27N5/c1-12(2)15(23-7-5-6-8-23)10-19-17-16-13(3)9-14(4)22-18(16)21-11-20-17/h9,11-12,15H,5-8,10H2,1-4H3,(H,19,20,21,22)
• InChIKey: CKMPSLJXPKTOJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.074038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4550859
• LogD (pH = 7.4): 0.66785514
• Log P: 2.972934
• 摩尔折射率: 97.3309 cm^3
• 极化性: 36.533466 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.91
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5