6-{4-[1-(dimethylamino)ethyl]phenyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 428885
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(cc(n1)c1ccc(C(N(C)C)C)cc1)N)N1CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)c1cc(N)nc(n1)N1CCCC1)C)C
• InChI: InChI=1S/C18H25N5/c1-13(22(2)3)14-6-8-15(9-7-14)16-12-17(19)21-18(20-16)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: PCLWZNKHOSKYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8567989
• LogD (pH = 7.4): 1.7015294
• Log P: 3.3989418
• 摩尔折射率: 97.3775 cm^3
• 极化性: 37.331036 Å^3
• 极化表面积: 58.28 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: 3.33
• LOG S: -3.31
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4