5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 397955
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(cnc1cccc2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H24N6O/c1-24(14-16-11-20-18-6-2-3-7-25(16)18)13-15-9-21-19(22-10-15)23-12-17-5-4-8-26-17/h2-3,6-7,9-11,17H,4-5,8,12-14H2,1H3,(H,21,22,23)
• InChIKey: UBKSGVVXERMDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7100923
• LogD (pH = 7.4): 0.80175036
• Log P: 0.9920632
• 摩尔折射率: 104.028 cm^3
• 极化性: 38.446327 Å^3
• 极化表面积: 67.58 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: 1
• Log P: 0.99
• LOG S: -1.61
• 极化表面积: 67.58 Å^2
• 可自由旋转的化学键: 7