N-ethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 349328
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(nccc1NCC)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CCNc1ccnc(n1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H24N4O/c1-3-19-17-8-9-20-18(21-17)16-6-4-15(5-7-16)14(2)22-10-12-23-13-11-22/h4-9,14H,3,10-13H2,1-2H3,(H,19,20,21)
• InChIKey: NKYQJRDPACLGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: N-ethyl-2-[4-(1-morpholin-4-ylethyl)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): 0.8700694
• LogD (pH = 7.4): 2.7017937
• Log P: 2.9807181
• 摩尔折射率: 105.4253 cm^3
• 极化性: 36.179317 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.19
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5