5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methylpyridin-2-amine

• ChemBase编号: 615101
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c(cc(c1)c1cnc(cc1)OCCCN(C)C)C)N
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1cnc(c(c1)C)N)C
• InChI: InChI=1S/C16H22N4O/c1-12-9-14(11-19-16(12)17)13-5-6-15(18-10-13)21-8-4-7-20(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,17,19)
• InChIKey: YPFBEMITGHMVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methylpyridin-2-amine
• IUPAC传统名: 5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methylpyridin-2-amine
• 别名: 6'-[3-(dimethylamino)propoxy]-5-methyl-3,3'-bipyridin-6-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3870795
• LogD (pH = 7.4): 0.047659658
• Log P: 1.9794698
• 摩尔折射率: 86.5967 cm^3
• 极化性: 33.82138 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: 2.24
• LOG S: -2.19
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6