6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopentylpyridazin-3-amine

• ChemBase编号: 557864
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c12c(c3nnc(NC4CCCC4)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C18H21FN4O/c19-12-7-11-8-14(10-20)24-18(11)15(9-12)16-5-6-17(23-22-16)21-13-3-1-2-4-13/h5-7,9,13-14H,1-4,8,10,20H2,(H,21,23)
• InChIKey: LIUMTESLGQAWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.284678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45065022
• LogD (pH = 7.4): 0.6383122
• Log P: 2.5185192
• 摩尔折射率: 93.0583 cm^3
• 极化性: 35.6828 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.4
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4