2-[(3S,4R)-3-cyclopropyl-4-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 747086
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C[C@@H]([C@@H](Nc2ncnc(c2)C)C1)C1CC1)CC(=O)N1CCOCC1
• Canonical SMILES: Cc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-13-8-17(20-12-19-13)21-16-10-22(9-15(16)14-2-3-14)11-18(24)23-4-6-25-7-5-23/h8,12,14-16H,2-7,9-11H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: OOGFHRKOHOPFSV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-pyrrolidinyl}-6-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.83621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.955489
• LogD (pH = 7.4): -0.65821093
• Log P: -0.13773453
• 摩尔折射率: 96.9453 cm^3
• 极化性: 36.64032 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5