dimethyl(3-{[5-(3-methylpyridin-4-yl)pyridin-2-yl]oxy}propyl)amine

• ChemBase编号: 653351
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(ccc(c2c(cncc2)C)c1)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccncc1C)C
• InChI: InChI=1S/C16H21N3O/c1-13-11-17-8-7-15(13)14-5-6-16(18-12-14)20-10-4-9-19(2)3/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: TUYXWUQWLXKSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{[5-(3-methylpyridin-4-yl)pyridin-2-yl]oxy}propyl)amine
• IUPAC传统名: dimethyl(3-{[5-(3-methylpyridin-4-yl)pyridin-2-yl]oxy}propyl)amine
• 别名: N,N-dimethyl-3-[(3'-methyl-3,4'-bipyridin-6-yl)oxy]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3002285
• LogD (pH = 7.4): 0.35749063
• Log P: 2.2139382
• 摩尔折射率: 81.5828 cm^3
• 极化性: 32.703625 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.18
• LOG S: -2.03
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6