2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 493122
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(CC(=O)N2CCOCC2)C[C@H](Nc2nc(ncc2)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ccnc(n1)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-4-15-11-22(13-18(24)23-7-9-25-10-8-23)12-16(15)21-17-5-6-19-14(2)20-17/h5-6,15-16H,3-4,7-13H2,1-2H3,(H,19,20,21)/t15-,16-/m0/s1
• InChIKey: LCJLHOMOCUTTPF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 2-methyl-N-{(3R*,4S*)-1-[2-(4-morpholinyl)-2-oxoethyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1118846
• LogD (pH = 7.4): 0.42613843
• Log P: 0.9316682
• 摩尔折射率: 98.8328 cm^3
• 极化性: 37.36336 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.969479

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.45
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6