(1-{3-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 719739
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(c2cnc(cc2)OC)ccn1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H22N4O/c1-14(22(2)3)15-6-5-7-16(12-15)19-20-10-11-23(19)17-8-9-18(24-4)21-13-17/h5-14H,1-4H3
• InChIKey: SQUKRZAWLLLZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[1-(6-methoxypyridin-3-yl)imidazol-2-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32524645
• LogD (pH = 7.4): 1.4600972
• Log P: 3.3382661
• 摩尔折射率: 116.6893 cm^3
• 极化性: 38.23834 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.65
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5