2-ethoxy-N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 841176
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)COCC)C(C)C)nc(cc(n1)C)NC
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C17H29N5O2/c1-6-24-10-16(23)20-14-9-22(8-13(14)11(2)3)17-19-12(4)7-15(18-5)21-17/h7,11,13-14H,6,8-10H2,1-5H3,(H,20,23)(H,18,19,21)/t13-,14+/m1/s1
• InChIKey: UOWFSVUPFPUKQO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-ethoxy-N-[(3R,4S)-4-isopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: 2-ethoxy-N-{(3R*,4S*)-4-isopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.06537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37779173
• LogD (pH = 7.4): 0.88182914
• Log P: 1.3988335
• 摩尔折射率: 96.9239 cm^3
• 极化性: 35.867256 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7