2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 766148
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1(c2c3c(cc(c2)Cl)CC(O3)CN)nc(cc(n1)C)NC
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1nc(C)cc(n1)NC)Cl
• InChI: InChI=1S/C15H17ClN4O/c1-8-3-13(18-2)20-15(19-8)12-6-10(16)4-9-5-11(7-17)21-14(9)12/h3-4,6,11H,5,7,17H2,1-2H3,(H,18,19,20)
• InChIKey: ZKTKORDACHMVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9761526
• LogD (pH = 7.4): 0.54740113
• Log P: 2.4434905
• 摩尔折射率: 95.4298 cm^3
• 极化性: 32.33907 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3