2-amino-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 349323
• 分子式: C15H18F3N7O
• 平均质量: 369.3449296
• 单一同位素质量: 369.15249289
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N7O/c16-15(17,18)3-1-10-2-4-20-14(21-10)25-7-5-24(6-8-25)11-9-12(26)23-13(19)22-11/h2,4,9H,1,3,5-8H2,(H3,19,22,23,26)
• InChIKey: ALOATUWIYLVCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4151945
• LogD (pH = 7.4): 1.4795011
• Log P: 1.4891179
• 摩尔折射率: 98.9154 cm^3
• 极化性: 31.851126 Å^3
• 极化表面积: 99.74 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: 2
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4