(3S,4S)-4-ethoxy-1-methyl-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 629737
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(nc2c1cccn2)C)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C15H21N5O/c1-4-21-13-9-20(3)8-12(13)19-15-11-6-5-7-16-14(11)17-10(2)18-15/h5-7,12-13H,4,8-9H2,1-3H3,(H,16,17,18,19)/t12-,13-/m0/s1
• InChIKey: IIRKPTYSIFOXSO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-ethoxy-1-methyl-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-4-ethoxy-1-methyl-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.985873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1311334
• LogD (pH = 7.4): 0.6558566
• Log P: 1.45892
• 摩尔折射率: 84.5307 cm^3
• 极化性: 31.765528 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.08
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4