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

• ChemBase编号: 399056
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(N3CC(C(=O)N(CC)CC)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ncnc2c1c(C)cc(n2)C)CC
• InChI: InChI=1S/C19H27N5O/c1-5-23(6-2)19(25)15-8-7-9-24(11-15)18-16-13(3)10-14(4)22-17(16)20-12-21-18/h10,12,15H,5-9,11H2,1-4H3
• InChIKey: YULSXPJEYQHVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4544325
• LogD (pH = 7.4): 2.4626257
• Log P: 2.4627311
• 摩尔折射率: 101.9319 cm^3
• 极化性: 38.04313 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4