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

• ChemBase编号: 533223
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nc(cc1NCCO)c1ccc(C(N2CCOCC2)C)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(23-7-10-25-11-8-23)14-2-4-15(5-3-14)16-12-17(20-6-9-24)22-18(19)21-16/h2-5,12-13,24H,6-11H2,1H3,(H3,19,20,21,22)
• InChIKey: VSJBTMCTVZXVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557799
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7123277
• LogD (pH = 7.4): 1.0109333
• Log P: 1.4492762
• 摩尔折射率: 100.9685 cm^3
• 极化性: 38.598225 Å^3
• 极化表面积: 96.53 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: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.63
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6