1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 536067
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)CNC)C[C@H](Nc2cc(C3CC3)ncn2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncnc(c1)C1CC1)C(=O)CNC
• InChI: InChI=1S/C17H27N5O/c1-3-4-13-9-22(17(23)8-18-2)10-15(13)21-16-7-14(12-5-6-12)19-11-20-16/h7,11-13,15,18H,3-6,8-10H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
• InChIKey: XPEONHKEGNNZQL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-2-(methylamino)ethanone
• 别名: 6-cyclopropyl-N-{(3R*,4S*)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.737211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.237427
• LogD (pH = 7.4): -0.3327237
• Log P: 1.0987897
• 摩尔折射率: 91.8299 cm^3
• 极化性: 34.815838 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: 1.97
• LOG S: -3.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7