1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 482770
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: N1(c2c3c(nc(cc3C)C)ncn2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H25N5/c1-12-8-13(2)21-17-16(12)18(20-11-19-17)22-9-15(10-22)23-7-5-4-6-14(23)3/h8,11,14-15H,4-7,9-10H2,1-3H3
• InChIKey: GJKRUJNVXOOCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29303893
• LogD (pH = 7.4): 2.0620337
• Log P: 3.0535154
• 摩尔折射率: 94.8723 cm^3
• 极化性: 35.799103 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.38
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2