N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 678206
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(nc(cc1N(CC1OCCOC1)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(CC1COCCO1)C
• InChI: InChI=1S/C16H26N4O3/c1-3-13-10-15(19(2)11-14-12-22-8-9-23-14)18-16(17-13)20-4-6-21-7-5-20/h10,14H,3-9,11-12H2,1-2H3
• InChIKey: HLXVVTOXDWIQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.30469224
• LogD (pH = 7.4): 1.6318774
• Log P: 1.9467634
• 摩尔折射率: 89.9201 cm^3
• 极化性: 33.494648 Å^3
• 极化表面积: 59.95 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.04
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5