N-methyl-3-{[(oxan-4-yl)amino]methyl}-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 577798
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(CNC2CCOCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-23(12-7-17-6-2-3-10-20-17)19-16(5-4-11-21-19)15-22-18-8-13-24-14-9-18/h2-6,10-11,18,22H,7-9,12-15H2,1H3
• InChIKey: GFAKWXWDFDCGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(oxan-4-yl)amino]methyl}-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[(oxan-4-ylamino)methyl]-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[(tetrahydro-2H-pyran-4-ylamino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5852497
• LogD (pH = 7.4): 0.06318214
• Log P: 1.8028951
• 摩尔折射率: 96.9996 cm^3
• 极化性: 37.2523 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.09
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7