N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide

• ChemBase编号: 686100
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C(C)C
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H30N6O2/c1-12(2)13-9-23(15-5-6-19-17(18)21-15)10-14(13)20-16(24)11-22(3)7-8-25-4/h5-6,12-14H,7-11H2,1-4H3,(H,20,24)(H2,18,19,21)/t13-,14+/m1/s1
• InChIKey: AFSXDOSYHQTHFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• 别名: N~1~-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.186124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3605375
• LogD (pH = 7.4): 0.18352252
• Log P: 0.6275959
• 摩尔折射率: 100.1095 cm^3
• 极化性: 37.472878 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8