1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 531044
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(NC(=O)N(C(Cc2ncccc2C)C)C)sc(nn1)C
• Canonical SMILES: CC(N(C(=O)Nc1nnc(s1)C)C)Cc1ncccc1C
• InChI: InChI=1S/C14H19N5OS/c1-9-6-5-7-15-12(9)8-10(2)19(4)14(20)16-13-18-17-11(3)21-13/h5-7,10H,8H2,1-4H3,(H,16,18,20)
• InChIKey: WVQIILKHTGVZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.3070135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5331818
• LogD (pH = 7.4): 1.6599799
• Log P: 1.6624054
• 摩尔折射率: 84.7292 cm^3
• 极化性: 31.055885 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.14
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4