4,6-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 739718
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(cc(n1)C)C)NC(CN1CCOCC1)C
• Canonical SMILES: CC(Nc1nc(C)cc(n1)C)CN1CCOCC1
• InChI: InChI=1S/C13H22N4O/c1-10-8-11(2)15-13(14-10)16-12(3)9-17-4-6-18-7-5-17/h8,12H,4-7,9H2,1-3H3,(H,14,15,16)
• InChIKey: MAVHIGSYDCRLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-(1-methyl-2-morpholin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.116885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44450226
• LogD (pH = 7.4): 0.61946684
• Log P: 0.680759
• 摩尔折射率: 73.5575 cm^3
• 极化性: 27.587238 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: 2.02
• LOG S: -1.75
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4