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

• ChemBase编号: 609519
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(sc(nn1)C)NC(=O)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(C(=O)Nc1nnc(s1)C)C)C
• InChI: InChI=1S/C15H21N5OS/c1-11-17-18-14(22-11)16-15(21)20(4)10-13-7-5-6-12(8-13)9-19(2)3/h5-8H,9-10H2,1-4H3,(H,16,18,21)
• InChIKey: HMSVREFWMOYLMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.321713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5770954
• LogD (pH = 7.4): 0.05776526
• Log P: 1.3754208
• 摩尔折射率: 91.7916 cm^3
• 极化性: 33.525066 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: 1.59
• LOG S: -2.88
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5