4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 574644
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](C1)CCC)N(C)C)CC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C17H31N5/c1-7-9-13-11-22(12-15(13)20(3)4)16-10-14(8-2)18-17(19-16)21(5)6/h10,13,15H,7-9,11-12H2,1-6H3/t13-,15-/m1/s1
• InChIKey: KZPWYRPIYOCCGF-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2790371
• LogD (pH = 7.4): 1.4357121
• Log P: 3.70628
• 摩尔折射率: 95.2615 cm^3
• 极化性: 35.475235 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.54
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6