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

• ChemBase编号: 453149
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H24N4O/c1-12-8-13(2)21-16-14(12)15(19-11-20-16)18-9-17(10-22-3)6-4-5-7-17/h8,11H,4-7,9-10H2,1-3H3,(H,18,19,20,21)
• InChIKey: JBAPWQLLLNDWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.62142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6434996
• LogD (pH = 7.4): 2.6543524
• Log P: 2.6544926
• 摩尔折射率: 90.4244 cm^3
• 极化性: 33.84445 Å^3
• 极化表面积: 59.93 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: 2.47
• LOG S: -3.5
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5