N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 865757
• 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)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C18H27N5/c1-5-23(4)18(8-6-7-9-18)11-19-16-15-13(2)10-14(3)22-17(15)21-12-20-16/h10,12H,5-9,11H2,1-4H3,(H,19,20,21,22)
• InChIKey: TUYIZEPCXIMGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.90259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5538758
• LogD (pH = 7.4): 0.425951
• Log P: 2.898345
• 摩尔折射率: 97.4269 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: 2.73
• LOG S: -2.81
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5