4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 722015
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(cc(nc1N)N1CCN(Cc2c(nccc2)OC)CC1)N1CCCC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-27-18-15(5-4-6-21-18)14-24-9-11-26(12-10-24)17-13-16(22-19(20)23-17)25-7-2-3-8-25/h4-6,13H,2-3,7-12,14H2,1H3,(H2,20,22,23)
• InChIKey: FUYZTGVQOINTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026691
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.3694979
• LogD (pH = 7.4): 2.3750315
• Log P: 2.5011022
• 摩尔折射率: 109.6764 cm^3
• 极化性: 39.812767 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.48
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5