N-[2-(dimethylamino)ethyl]-6-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 511164
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(cc(ncn1)C1CCN(CC1)C)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(c1ncnc(c1)C1CCN(CC1)C)CC1CCCO1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)10-11-24(14-17-5-4-12-25-17)19-13-18(20-15-21-19)16-6-8-23(3)9-7-16/h13,15-17H,4-12,14H2,1-3H3
• InChIKey: USTNXCGEMFDYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• 别名: N,N-dimethyl-N'-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.182106
• LogD (pH = 7.4): -0.726895
• Log P: 1.8074664
• 摩尔折射率: 104.056 cm^3
• 极化性: 39.505684 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.25
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7