1-({3-[(dimethylamino)methyl]phenyl}methyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 779428
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(NC(=O)NCc2cc(CN(C)C)ccc2)snc1C
• Canonical SMILES: CN(Cc1cccc(c1)CNC(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C14H19N5OS/c1-10-16-14(21-18-10)17-13(20)15-8-11-5-4-6-12(7-11)9-19(2)3/h4-7H,8-9H2,1-3H3,(H2,15,16,17,18,20)
• InChIKey: BFEUNBCHKFWKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(dimethylamino)methyl]phenyl}methyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-({3-[(dimethylamino)methyl]phenyl}methyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.288916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87406385
• LogD (pH = 7.4): 0.8161719
• Log P: 2.121364
• 摩尔折射率: 86.7691 cm^3
• 极化性: 31.692047 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5