5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 554740
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cnc(nc1)NC(C)C)C
• InChI: InChI=1S/C21H31N5/c1-16(2)24-21-22-12-18(13-23-21)15-26-11-5-6-20(26)19-9-7-17(8-10-19)14-25(3)4/h7-10,12-13,16,20H,5-6,11,14-15H2,1-4H3,(H,22,23,24)
• InChIKey: YPUPVXJQFSCIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]-N-isopropylpyrimidin-2-amine
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6155963
• LogD (pH = 7.4): 0.7758507
• Log P: 3.0475137
• 摩尔折射率: 110.9387 cm^3
• 极化性: 41.87157 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.7
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7