3-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 595355
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccc1)N)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Nc1ncccc1CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O/c18-17-15(3-1-7-20-17)12-21(13-16-4-2-10-22-16)11-14-5-8-19-9-6-14/h1,3,5-9,16H,2,4,10-13H2,(H2,18,20)
• InChIKey: XUKKMDCBWPYDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: 3-{[(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44242477
• LogD (pH = 7.4): 1.1422422
• Log P: 1.3878914
• 摩尔折射率: 88.1681 cm^3
• 极化性: 33.640526 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: 0.19
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6