N4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine

• ChemBase编号: 596889
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(nc(cc1NCCC1(CC(OCC1)(C)C)c1ccccc1)N)C
• Canonical SMILES: Nc1cc(NCCC2(CCOC(C2)(C)C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C20H28N4O/c1-15-23-17(21)13-18(24-15)22-11-9-20(16-7-5-4-6-8-16)10-12-25-19(2,3)14-20/h4-8,13H,9-12,14H2,1-3H3,(H3,21,22,23,24)
• InChIKey: WDYABRIWZCCZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine
• IUPAC传统名: N4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-methylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0510083
• LogD (pH = 7.4): 2.2823853
• Log P: 3.3569224
• 摩尔折射率: 104.4665 cm^3
• 极化性: 38.629692 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5