5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 660175
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• InChI: InChI=1S/C17H31N5/c1-5-7-15-12-22(13-16(15)21(3)4)11-14-9-19-17(20-10-14)18-8-6-2/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,18,19,20)/t15-,16-/m1/s1
• InChIKey: ZPOAHXNNTFKNHG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2034204
• LogD (pH = 7.4): 0.03466239
• Log P: 2.357334
• 摩尔折射率: 94.8815 cm^3
• 极化性: 35.949043 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.19
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8