dimethyl[3-({5-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyridin-2-yl}oxy)propyl]amine

• ChemBase编号: 659042
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nnc(s1)C)c1cc(c2cnc(cc2)OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-14-21-22-19(25-14)16-7-4-6-15(12-16)17-8-9-18(20-13-17)24-11-5-10-23(2)3/h4,6-9,12-13H,5,10-11H2,1-3H3
• InChIKey: DFEZPHAZSJBQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46888447
• LogD (pH = 7.4): 0.9881342
• Log P: 2.8410704
• 摩尔折射率: 113.572 cm^3
• 极化性: 40.75759 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.71
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7