1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 552934
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C16H21N7O/c1-12-18-15-13(6-4-10-23(15)20-12)19-16(24)22(3)9-5-7-14-17-8-11-21(14)2/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,19,24)
• InChIKey: NYZMYJAMLHEPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.129925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98783576
• LogD (pH = 7.4): 1.7221199
• Log P: 1.7615556
• 摩尔折射率: 103.9547 cm^3
• 极化性: 33.897182 Å^3
• 极化表面积: 80.35 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: -0.12
• LOG S: -2.79
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5