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

• ChemBase编号: 841416
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(nccc1N[C@@H]1[C@H](CN(CC(=O)N2CCCCC2)C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ccnc(n1)N)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-6-14-11-23(13-17(25)24-9-4-3-5-10-24)12-15(14)21-16-7-8-20-18(19)22-16/h7-8,14-15H,2-6,9-13H2,1H3,(H3,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: DUQSHIZSURPHDC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: N~4~-{(3R*,4S*)-1-[2-oxo-2-(1-piperidinyl)ethyl]-4-propyl-3-pyrrolidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.84795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2930171
• LogD (pH = 7.4): 0.46334496
• Log P: 1.2708974
• 摩尔折射率: 101.9223 cm^3
• 极化性: 37.87915 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.2
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6