[4-(6-methyl-2-phenylpyrimidin-4-yl)morpholin-2-yl]methanamine

• ChemBase编号: 653600
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(N2CC(OCC2)CN)cc(nc1c1ccccc1)C
• Canonical SMILES: NCC1OCCN(C1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-12-9-15(20-7-8-21-14(10-17)11-20)19-16(18-12)13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11,17H2,1H3
• InChIKey: GPXWEWGKQVMWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3887875
• LogD (pH = 7.4): 0.68452066
• Log P: 2.3966992
• 摩尔折射率: 94.1615 cm^3
• 极化性: 32.414997 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: 2.23
• LOG S: -2.17
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3