[(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 471927
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H21N5O/c1-9-4-10(2)18-14-13(9)15(17-8-16-14)19-11-5-12(7-21)20(3)6-11/h4,8,11-12,21H,5-7H2,1-3H3,(H,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: UWAHUHBLVODDKU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.107927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2005994
• LogD (pH = 7.4): -0.43358368
• Log P: 0.58093333
• 摩尔折射率: 84.9046 cm^3
• 极化性: 31.614767 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -0.97
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3