N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 357432
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H23N3OS/c1-18-17-15(4-2-7-19-17)11-20(10-14-6-9-22-13-14)12-16-5-3-8-21-16/h2,4,6-7,9,13,16H,3,5,8,10-12H2,1H3,(H,18,19)
• InChIKey: FHBDGLYGUWQGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: N-methyl-3-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70635366
• LogD (pH = 7.4): 2.3608708
• Log P: 2.6877098
• 摩尔折射率: 92.9242 cm^3
• 极化性: 35.027447 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.07
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7