2-amino-N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 420788
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@@H](NC(=O)c2nc(nc(c2)CC(C)C)N)C1)C1CC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-11(2)7-13-8-15(23-18(20)21-13)17(26)22-16-10-25(19(27)24(3)4)9-14(16)12-5-6-12/h8,11-12,14,16H,5-7,9-10H2,1-4H3,(H,22,26)(H2,20,21,23)/t14-,16+/m1/s1
• InChIKey: DCGIASUHVMFIMX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-{(3R*,4S*)-4-cyclopropyl-1-[(dimethylamino)carbonyl]pyrrolidin-3-yl}-6-isobutylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97735864
• LogD (pH = 7.4): 0.97798073
• Log P: 0.9779887
• 摩尔折射率: 104.4306 cm^3
• 极化性: 39.150177 Å^3
• 极化表面积: 104.45 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5