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

• ChemBase编号: 437656
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C19H22N4OS/c1-12-7-8-20-16(9-12)10-13(2)23(4)19(24)22-15-5-6-18-17(11-15)21-14(3)25-18/h5-9,11,13H,10H2,1-4H3,(H,22,24)
• InChIKey: YCPRPQSEOBLGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1450222
• LogD (pH = 7.4): 3.3401222
• Log P: 3.3433352
• 摩尔折射率: 100.9954 cm^3
• 极化性: 39.374836 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4