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

• ChemBase编号: 362382
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(N3CC(C(=O)NCC)CC3)ncnc1nc(cc2C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O/c1-4-17-16(22)12-5-6-21(8-12)15-13-10(2)7-11(3)20-14(13)18-9-19-15/h7,9,12H,4-6,8H2,1-3H3,(H,17,22)
• InChIKey: QCGWQHLSMYZJQP-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-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2988615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.429383
• LogD (pH = 7.4): 1.437573
• Log P: 1.4376785
• 摩尔折射率: 87.6856 cm^3
• 极化性: 32.52037 Å^3
• 极化表面积: 71.01 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: 0.09
• LOG S: -2.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3