N-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 818019
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(N2CC(N(C(=O)C)C)CC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C14H23N5O/c1-10-16-12(4-6-15)8-14(17-10)19-7-5-13(9-19)18(3)11(2)20/h8,13H,4-7,9,15H2,1-3H3
• InChIKey: DOWPQXSSHOSBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2067704
• LogD (pH = 7.4): -1.9998679
• Log P: 0.1397017
• 摩尔折射率: 79.5963 cm^3
• 极化性: 29.947823 Å^3
• 极化表面积: 75.35 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: 1
• Log P: -1.58
• LOG S: -1.18
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4