4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 437328
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(c2nc(ncc2)N)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H23N5/c1-12-4-6-13(7-5-12)14-10-22(11-15(14)21(2)3)16-8-9-19-17(18)20-16/h4-9,14-15H,10-11H2,1-3H3,(H2,18,19,20)/t14-,15+/m0/s1
• InChIKey: BCORIHNHFUBGKU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-2-amine
• 别名: 4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.828121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7979355
• LogD (pH = 7.4): 0.82895404
• Log P: 2.6954923
• 摩尔折射率: 92.2491 cm^3
• 极化性: 33.944527 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.02
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3