(3R,4S)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 651089
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)nc(nc(c1)C(C)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C15H26N4/c1-5-6-12-8-19(9-13(12)16)15-7-14(10(2)3)17-11(4)18-15/h7,10,12-13H,5-6,8-9,16H2,1-4H3/t12-,13-/m0/s1
• InChIKey: PUZCYFZKGPWILE-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(6-isopropyl-2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0854292
• LogD (pH = 7.4): 0.78200775
• Log P: 3.2531135
• 摩尔折射率: 80.0165 cm^3
• 极化性: 30.576935 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.11
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4