N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}pyridine-4-carboxamide

• ChemBase编号: 772726
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1c(csc1C)CN(Cc1ccc(cc1)OCCN(C(=O)c1ccncc1)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)c1ccncc1)C
• InChI: InChI=1S/C22H26N4O2S/c1-17-24-20(16-29-17)15-25(2)14-18-4-6-21(7-5-18)28-13-12-26(3)22(27)19-8-10-23-11-9-19/h4-11,16H,12-15H2,1-3H3
• InChIKey: LUWIAERJCBECQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}pyridine-4-carboxamide
• 别名: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9418239
• LogD (pH = 7.4): 2.1369545
• Log P: 2.2268147
• 摩尔折射率: 115.6073 cm^3
• 极化性: 44.23329 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9