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

• ChemBase编号: 464011
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc(cc1N1CC(N(C(=O)C)C)CC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H29N5O/c1-4-15-12-17(20-18(19-15)22-9-6-5-7-10-22)23-11-8-16(13-23)21(3)14(2)24/h12,16H,4-11,13H2,1-3H3
• InChIKey: FZNRSLRUJLGQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-[1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7589835
• LogD (pH = 7.4): 2.0851102
• Log P: 2.4150796
• 摩尔折射率: 98.0563 cm^3
• 极化性: 36.27187 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4