2-amino-6-{4-[(2-methyl-5-propylpyrimidin-4-yl)amino]piperidin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 505614
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(Nc2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1NC1CCN(CC1)c1cc(=O)[nH]c(n1)N)C
• InChI: InChI=1S/C17H25N7O/c1-3-4-12-10-19-11(2)20-16(12)21-13-5-7-24(8-6-13)14-9-15(25)23-17(18)22-14/h9-10,13H,3-8H2,1-2H3,(H,19,20,21)(H3,18,22,23,25)
• InChIKey: QLJDVSLQJWHTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(2-methyl-5-propylpyrimidin-4-yl)amino]piperidin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(2-methyl-5-propylpyrimidin-4-yl)amino]piperidin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(2-methyl-5-propylpyrimidin-4-yl)amino]piperidin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.054241
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9847138
• LogD (pH = 7.4): 1.7584984
• Log P: 1.792478
• 摩尔折射率: 108.714 cm^3
• 极化性: 35.996624 Å^3
• 极化表面积: 108.53 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: 3
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5