(2S,4S)-4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 351871
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)Nc1nc(nc(c1)C)N)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H26N6O2/c1-4-20-17(25)15-8-13(22-16-7-11(2)21-18(19)23-16)9-24(15)10-14-6-5-12(3)26-14/h5-7,13,15H,4,8-10H2,1-3H3,(H,20,25)(H3,19,21,22,23)/t13-,15-/m0/s1
• InChIKey: HJJTXSBPJQUPFP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-ethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.921549
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7618523
• LogD (pH = 7.4): -0.37607792
• Log P: 0.5128098
• 摩尔折射率: 102.5038 cm^3
• 极化性: 37.565887 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.88
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 6