5-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

• ChemBase编号: 663194
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(ncc(c1N)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Nc1nc(ncc1C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-12-10-18-16(19-15(12)17)14-4-2-3-13(9-14)11-20-5-7-21-8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H2,17,18,19)
• InChIKey: GVOYNSJDBLVNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• 别名: 5-methyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8023453
• LogD (pH = 7.4): 2.2716074
• Log P: 2.3829207
• 摩尔折射率: 95.8057 cm^3
• 极化性: 32.41211 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.95
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3