1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 795323
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C[C@@H]([C@@H](Nc2ncncc2CCC)C1)C1CC1)C(=O)CNC
• Canonical SMILES: CCCc1cncnc1N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CNC
• InChI: InChI=1S/C17H27N5O/c1-3-4-13-7-19-11-20-17(13)21-15-10-22(16(23)8-18-2)9-14(15)12-5-6-12/h7,11-12,14-15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: VDXDHTZKGYEXKH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(methylamino)ethanone
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(methylamino)acetyl]-3-pyrrolidinyl}-5-propyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.0803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1667392
• LogD (pH = 7.4): -0.45795402
• Log P: 0.9689065
• 摩尔折射率: 92.2278 cm^3
• 极化性: 34.818134 Å^3
• 极化表面积: 70.15 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: 1.75
• LOG S: -3.01
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7