6-methyl-N-[1-(morpholin-4-yl)propan-2-yl]-2-phenylpyrimidin-4-amine

• ChemBase编号: 643691
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(nc(cc1NC(CN1CCOCC1)C)C)c1ccccc1
• Canonical SMILES: CC(Nc1cc(C)nc(n1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O/c1-14-12-17(19-15(2)13-22-8-10-23-11-9-22)21-18(20-14)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: IAPOVWLRSLPCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.62
• LOG S: -3.56
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 104.7446 cm^3
• 极化性: 36.104504 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.415598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8704784
• LogD (pH = 7.4): 2.757149
• Log P: 2.9005485