2-amino-6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 714653
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H19N7O2/c19-18-21-15(11-16(26)22-18)24-7-9-25(10-8-24)17(27)13-3-1-12(2-4-13)14-5-6-20-23-14/h1-6,11H,7-10H2,(H,20,23)(H3,19,21,22,26)
• InChIKey: MFQMSGVISZVWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1-piperazinyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.0536375
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.71884227
• LogD (pH = 7.4): 0.784762
• Log P: 0.7944142
• 摩尔折射率: 110.5972 cm^3
• 极化性: 38.169792 Å^3
• 极化表面积: 119.71 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: 3
• Log P: -0.5
• LOG S: -2.75
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 3