N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 780592
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nc(nc(c2)C)N)C[C@@H]([C@@H](NC(=O)C(COC)(C)C)C1)C1CC1
• Canonical SMILES: COCC(C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(n1)N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-11-7-15(22-17(19)20-11)23-8-13(12-5-6-12)14(9-23)21-16(24)18(2,3)10-25-4/h7,12-14H,5-6,8-10H2,1-4H3,(H,21,24)(H2,19,20,22)/t13-,14+/m1/s1
• InChIKey: DRYNKGVSXGVGSV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-6-methyl-4-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.264369
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22663127
• LogD (pH = 7.4): 0.9174822
• Log P: 1.6126089
• 摩尔折射率: 98.6546 cm^3
• 极化性: 36.98288 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6