6-methyl-2-[(2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 652260
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc(nc(c1)C(C)C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)12-8-13(20-11(4)19-12)16-5-6-17-15-18-10(3)7-14(22)21-15/h7-9H,5-6H2,1-4H3,(H,16,19,20)(H2,17,18,21,22)
• InChIKey: WPGVYEFDIURSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.104024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.76497227
• LogD (pH = 7.4): 1.9783145
• Log P: 2.079442
• 摩尔折射率: 88.4201 cm^3
• 极化性: 31.895458 Å^3
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.23
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6