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

• ChemBase编号: 628619
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: C(=O)(Nc1scnn1)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(C(=O)Nc1nncs1)C)C
• InChI: InChI=1S/C14H19N5OS/c1-18(2)8-11-5-4-6-12(7-11)9-19(3)14(20)16-13-17-15-10-21-13/h4-7,10H,8-9H2,1-3H3,(H,16,17,20)
• InChIKey: FYLUXEYUCWLSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7001117
• LogD (pH = 7.4): -0.06534433
• Log P: 1.2195498
• 摩尔折射率: 87.3509 cm^3
• 极化性: 31.769245 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.09
• LOG S: -2.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5