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

• ChemBase编号: 411556
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N2CCCCC2)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-17-22-19(14-20(23-17)25-10-5-6-11-25)18-8-7-9-24(15-18)16-21(27)26-12-3-2-4-13-26/h14,18H,2-13,15-16H2,1H3
• InChIKey: RBXGEQSYGPJMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 2-methyl-4-{1-[2-oxo-2-(1-piperidinyl)ethyl]-3-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78705543
• LogD (pH = 7.4): 2.3384001
• Log P: 2.5281816
• 摩尔折射率: 109.6358 cm^3
• 极化性: 41.37346 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4