N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-propylpiperidin-4-amine

• ChemBase编号: 451441
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H25N5/c1-4-7-22-8-5-14(6-9-22)21-17-15-12(2)10-13(3)20-16(15)18-11-19-17/h10-11,14H,4-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: YFVHGKMRUOEUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.128828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1751817
• LogD (pH = 7.4): 0.2709736
• Log P: 2.1505585
• 摩尔折射率: 93.0801 cm^3
• 极化性: 34.688805 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.53
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4