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

• ChemBase编号: 707389
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(c3c(nc(cc3)C)C)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCN(CC1)c1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C19H22N8O/c1-12-3-4-14(13(2)22-12)15-5-6-21-19(23-15)27-9-7-26(8-10-27)16-11-17(28)25-18(20)24-16/h3-6,11H,7-10H2,1-2H3,(H3,20,24,25,28)
• InChIKey: UGHWEGFISVDTNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.053904
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5393556
• LogD (pH = 7.4): 1.0796112
• Log P: 1.1006252
• 摩尔折射率: 116.103 cm^3
• 极化性: 40.503784 Å^3
• 极化表面积: 112.63 Å^2