N-[2-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 649785
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(nns1)C)CN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C17H19N5OS/c1-11-17(24-21-20-11)10-22(3)9-15-5-4-13-8-14(18-12(2)23)6-7-16(13)19-15/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: FUJNIKNALWIMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)quinolin-6-yl]acetamide
• 别名: N-[2-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.89

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.312737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3579079
• LogD (pH = 7.4): 1.9519656
• Log P: 1.9684998
• 摩尔折射率: 96.149 cm^3
• 极化性: 37.14323 Å^3
• 极化表面积: 71.01 Å^2