2-[(2-amino-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 426986
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(nc(cc1NCCO)c1ccc(C(N2CCCC2)C)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C18H25N5O/c1-13(23-9-2-3-10-23)14-4-6-15(7-5-14)16-12-17(20-8-11-24)22-18(19)21-16/h4-7,12-13,24H,2-3,8-11H2,1H3,(H3,19,20,21,22)
• InChIKey: UVKWGQPLRGRXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({2-amino-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.5578
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6106708
• LogD (pH = 7.4): -0.4015117
• Log P: 2.073574
• 摩尔折射率: 99.435 cm^3
• 极化性: 37.919754 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 2.6
• LOG S: -2.8
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6