4-ethyl-6-{4-[3-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 680142
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(nc(cc1N1CCC(N2CC(CC2)COC)CC1)CC)N(C)C
• Canonical SMILES: COCC1CCN(C1)C1CCN(CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-5-16-12-18(21-19(20-16)22(2)3)23-10-7-17(8-11-23)24-9-6-15(13-24)14-25-4/h12,15,17H,5-11,13-14H2,1-4H3
• InChIKey: LKIQRUPGDZMOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[3-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-6-{4-[3-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 4-ethyl-6-{4-[3-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6847758
• LogD (pH = 7.4): -0.41786453
• Log P: 2.4165537
• 摩尔折射率: 105.1022 cm^3
• 极化性: 39.118504 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.17
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6