6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 846708
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(cc(c2c3c(cc(c2)C)CC(O3)CN)n1)N)N(CC)CC
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cc(N)nc(n1)N(CC)CC)C
• InChI: InChI=1S/C18H25N5O/c1-4-23(5-2)18-21-15(9-16(20)22-18)14-7-11(3)6-12-8-13(10-19)24-17(12)14/h6-7,9,13H,4-5,8,10,19H2,1-3H3,(H2,20,21,22)
• InChIKey: FTUVRBWSZAQAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N~2~,N~2~-diethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.565878
• LogD (pH = 7.4): 1.1101017
• Log P: 3.0072105
• 摩尔折射率: 98.8062 cm^3
• 极化性: 37.826363 Å^3
• 极化表面积: 90.29 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: 2
• Log P: 2.91
• LOG S: -3.06
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5