N-{3-[cyclopentyl(methyl)amino]propyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 471357
• 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)NCCCN(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5/c1-13-11-14(2)22-18-16(13)17(20-12-21-18)19-9-6-10-23(3)15-7-4-5-8-15/h11-12,15H,4-10H2,1-3H3,(H,19,20,21,22)
• InChIKey: VLSDXHQIHFITKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-cyclopentyl-N'-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N-methylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.084112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81269586
• LogD (pH = 7.4): -0.113484666
• Log P: 2.677728
• 摩尔折射率: 97.6541 cm^3
• 极化性: 36.53348 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.83
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6