3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 454990
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H21N7O2/c1-10-8-13(23)21-14(19-10)16-6-7-17-15(24)20-12-4-5-18-22(12)9-11-2-3-11/h4-5,8,11H,2-3,6-7,9H2,1H3,(H2,17,20,24)(H2,16,19,21,23)
• InChIKey: BJUNHGUIHBRIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.101938
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.10270242
• LogD (pH = 7.4): -0.086407445
• Log P: -0.0784906
• 摩尔折射率: 101.3663 cm^3
• 极化性: 32.94558 Å^3
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.2
• LOG S: -3.1
• 极化表面积: 116.73 Å^2
• 可自由旋转的化学键: 7