N-ethyl-N-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide

• ChemBase编号: 627013
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N(CC)C)CCC1)C)N1CCCC1
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-4-22(3)19(25)14-23-9-7-8-16(13-23)17-12-18(21-15(2)20-17)24-10-5-6-11-24/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: IKSKCBPAPRBZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35058844
• LogD (pH = 7.4): 1.8960689
• Log P: 2.0826528
• 摩尔折射率: 102.2424 cm^3
• 极化性: 38.419125 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5