(2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 359738
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(nc(c1C)C)N1CCCC1)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(nc(c1C)C)N1CCCC1)N
• InChI: InChI=1S/C16H26N6O/c1-10-11(2)19-16(21-6-4-5-7-21)20-14(10)22-9-12(17)8-13(22)15(23)18-3/h12-13H,4-9,17H2,1-3H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: AFTXPDXSJXIAMR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.41803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7095513
• LogD (pH = 7.4): -1.5414001
• Log P: 0.8475469
• 摩尔折射率: 92.0779 cm^3
• 极化性: 34.049038 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 0.28
• LOG S: -3.07
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3