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

• ChemBase编号: 406420
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5/c1-11-8-12(2)20-16-14(11)15(18-10-19-16)17-9-13-6-4-5-7-21(13)3/h8,10,13H,4-7,9H2,1-3H3,(H,17,18,19,20)
• InChIKey: SQODOFXJZWSWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.090462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8699467
• LogD (pH = 7.4): 0.8286737
• Log P: 2.1731997
• 摩尔折射率: 88.1877 cm^3
• 极化性: 32.844444 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.91
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3