5-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 790992
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H23FN6O/c1-26(12-18-24-16-5-4-14(20)7-17(16)25-18)11-13-8-21-19(22-9-13)23-10-15-3-2-6-27-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: JHXFWYRUNCHGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.080155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8769937
• LogD (pH = 7.4): 1.7499079
• Log P: 1.7878851
• 摩尔折射率: 102.726 cm^3
• 极化性: 39.460827 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.37
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7