2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol

• ChemBase编号: 408071
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCCO)C)N1CCCC1
• Canonical SMILES: OCCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-19-17(13-18(20-15)22-7-2-3-8-22)16-5-4-6-21(14-16)9-11-24-12-10-23/h13,16,23H,2-12,14H2,1H3
• InChIKey: IINQTBYQAOEDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8613574
• LogD (pH = 7.4): 0.99235356
• Log P: 1.7184175
• 摩尔折射率: 97.1294 cm^3
• 极化性: 36.685123 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.11
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7