5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 768341
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(ncc(cn1)C)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CNc1ncc(cn1)C)C
• InChI: InChI=1S/C13H22N4O/c1-11-8-14-12(15-9-11)16-10-13(2,3)17-4-6-18-7-5-17/h8-9H,4-7,10H2,1-3H3,(H,14,15,16)
• InChIKey: QBPZOZKRYUCFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrimidin-2-amine
• 别名: 5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.667366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14212804
• LogD (pH = 7.4): 1.1069479
• Log P: 1.2120167
• 摩尔折射率: 74.0539 cm^3
• 极化性: 27.665651 Å^3
• 极化表面积: 50.28 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: 1.14
• LOG S: -0.99
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4