1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 352592
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(NC(=O)NCc2cc3c(N(CCC3)C)cc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C15H19N5OS/c1-10-17-15(22-19-10)18-14(21)16-9-11-5-6-13-12(8-11)4-3-7-20(13)2/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,17,18,19,21)
• InChIKey: LSQWAJYQIRDUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
• 别名: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.270523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9604628
• LogD (pH = 7.4): 3.0539982
• Log P: 3.0559044
• 摩尔折射率: 90.5656 cm^3
• 极化性: 32.36052 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.02
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3