[(3,4-dimethoxypyridin-2-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 689642
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(c(ccn1)OC)OC)C)C
• Canonical SMILES: COc1c(nccc1OC)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-10(15-11(2)22-12(3)18-15)19(4)9-13-16(21-6)14(20-5)7-8-17-13/h7-8,10H,9H2,1-6H3
• InChIKey: YZZHHDBWILPTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxypyridin-2-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(3,4-dimethoxypyridin-2-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 47.48 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9271936
• LogD (pH = 7.4): 2.25901
• Log P: 2.265527
• 摩尔折射率: 88.1377 cm^3
• 极化性: 34.252037 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6