2-amino-6-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-1-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 410539
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(cc(n2)C)C2CCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCN(CC1)c1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N7O/c1-11-9-13(12-3-2-4-12)20-17(19-11)24-7-5-23(6-8-24)14-10-15(25)22-16(18)21-14/h9-10,12H,2-8H2,1H3,(H3,18,21,22,25)
• InChIKey: CQULRZNUQAGUSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.27807 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.053581
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.433024
• LogD (pH = 7.4): 1.4999636
• Log P: 1.5095868
• 摩尔折射率: 105.4959 cm^3

Provided by Chembridge

• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.47