3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 317814
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O/c1-11-9-12(2)20-16-14(11)15(18-10-19-16)17-6-5-13(22)21-7-3-4-8-21/h9-10H,3-8H2,1-2H3,(H,17,18,19,20)
• InChIKey: MIONSGDKVAJGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5,7-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.602505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9946074
• LogD (pH = 7.4): 1.0054845
• Log P: 1.0056249
• 摩尔折射率: 88.297 cm^3
• 极化性: 32.520657 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.03
• LOG S: -2.26
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4