(2S,4R)-N,1-dimethyl-4-({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 749587
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(c(ncn1)N[C@@H]1C[C@H](N(C1)C)C(=O)NC)C)Oc1c(nccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)Nc1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H24N6O2/c1-11-16(23-13-8-14(17(25)19-3)24(4)9-13)21-10-22-18(11)26-15-6-5-7-20-12(15)2/h5-7,10,13-14H,8-9H2,1-4H3,(H,19,25)(H,21,22,23)/t13-,14+/m1/s1
• InChIKey: FVYPQCIIBPMYBH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-dimethyl-4-({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-dimethyl-4-({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-dimethyl-4-({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.831919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8784025
• LogD (pH = 7.4): 0.6081226
• Log P: 0.7123544
• 摩尔折射率: 100.3942 cm^3
• 极化性: 37.554657 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5