2-{[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 665885
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(ncc(CN(Cc2cnccc2)C(CO)CC)cn1)OC
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1cnc(nc1)OC)CO
• InChI: InChI=1S/C16H22N4O2/c1-3-15(12-21)20(10-13-5-4-6-17-7-13)11-14-8-18-16(22-2)19-9-14/h4-9,15,21H,3,10-12H2,1-2H3
• InChIKey: RIIQPOBZFMPYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(2-methoxypyrimidin-5-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73133904
• LogD (pH = 7.4): 0.9095464
• Log P: 1.268043
• 摩尔折射率: 85.365 cm^3
• 极化性: 32.949966 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: 0.04
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8