2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N,N,5-trimethylpyrimidin-4-amine

• ChemBase编号: 508300
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(N2CC(OCC2)CCN(C)C)ncc(c1N(C)C)C
• Canonical SMILES: CN(CCC1OCCN(C1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C15H27N5O/c1-12-10-16-15(17-14(12)19(4)5)20-8-9-21-13(11-20)6-7-18(2)3/h10,13H,6-9,11H2,1-5H3
• InChIKey: YRTUMDWUQYTBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-{2-[2-(dimethylamino)ethyl]-4-morpholinyl}-N,N,5-trimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4415479
• LogD (pH = 7.4): -0.12950146
• Log P: 1.972359
• 摩尔折射率: 88.5094 cm^3
• 极化性: 32.48443 Å^3
• 极化表面积: 44.73 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: 2.12
• LOG S: -2.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3