3-(1-methyl-1H-1,3-benzodiazol-6-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 692806
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1cn(c2c1ccc(c2)NC(=O)NC1CN(c2ncccn2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)cn2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-24-12-21-15-6-5-13(10-16(15)24)22-18(26)23-14-4-2-9-25(11-14)17-19-7-3-8-20-17/h3,5-8,10,12,14H,2,4,9,11H2,1H3,(H2,22,23,26)
• InChIKey: UGGUSAOWODMMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,3-benzodiazol-6-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(3-methyl-1,3-benzodiazol-5-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(1-methyl-1H-benzimidazol-6-yl)-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.075925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4129994
• LogD (pH = 7.4): 1.7345228
• Log P: 1.7416259
• 摩尔折射率: 100.6407 cm^3
• 极化性: 38.000637 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.23
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3