methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 762641
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23N3OS/c1-14-16(22-10-4-3-7-19(22)20-14)13-21(2)12-15-8-9-18(24-15)17-6-5-11-23-17/h3-4,7-10,17H,5-6,11-13H2,1-2H3
• InChIKey: RYAJCHRXTKIVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40490365
• LogD (pH = 7.4): 2.306788
• Log P: 2.8634527
• 摩尔折射率: 99.013 cm^3
• 极化性: 37.669544 Å^3
• 极化表面积: 29.77 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.31
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 5