(2S,4R)-1-(2-aminopyrimidin-4-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 382571
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(c3nc(ncc3)N)C2)C(=O)NC)c(oc(c1)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ccnc(n1)N)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C17H22N6O3/c1-9-6-12(10(2)26-9)15(24)21-11-7-13(16(25)19-3)23(8-11)14-4-5-20-17(18)22-14/h4-6,11,13H,7-8H2,1-3H3,(H,19,25)(H,21,24)(H2,18,20,22)/t11-,13+/m1/s1
• InChIKey: KKVYHRZNQDKHSN-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-aminopyrimidin-4-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-aminopyrimidin-4-yl)-4-(2,5-dimethylfuran-3-amido)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-aminopyrimidin-4-yl)-4-[(2,5-dimethyl-3-furoyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.350499
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2046902
• LogD (pH = 7.4): -0.12848036
• Log P: 0.07237723
• 摩尔折射率: 98.1031 cm^3
• 极化性: 35.27476 Å^3
• 极化表面积: 126.38 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: 3
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 126.38 Å^2
• 可自由旋转的化学键: 4