2-({2-amino-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 476909
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2CCC(CC2)Oc2ccc(cc2)C)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-2-4-14(5-3-13)25-15-6-9-23(10-7-15)17-12-16(20-8-11-24)21-18(19)22-17/h2-5,12,15,24H,6-11H2,1H3,(H3,19,20,21,22)
• InChIKey: AWGYUOVOCGMOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-(4-methylphenoxy)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571208
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7539274
• LogD (pH = 7.4): 2.000259
• Log P: 2.1448631
• 摩尔折射率: 101.9358 cm^3
• 极化性: 36.77521 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: 4
• 质子供体: 3
• Log P: 3.56
• LOG S: -4.74
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6