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

• ChemBase编号: 488171
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-11-14(2)22-18-16(13)17(20-12-21-18)19-7-4-10-24-15-5-8-23(3)9-6-15/h11-12,15H,4-10H2,1-3H3,(H,19,20,21,22)
• InChIKey: UHWRQZMZYDCISR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.017988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9255162
• LogD (pH = 7.4): -0.3190663
• Log P: 1.2842122
• 摩尔折射率: 99.7164 cm^3
• 极化性: 37.21347 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.06
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6