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

• ChemBase编号: 414712
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1c(cc(nc1N)NCc1[nH]c(=O)cc(n1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2nc(C)cc(=O)[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H19N7O2/c1-9-6-13(22)18-11(17-9)8-16-10-7-12(20-14(15)19-10)21-2-4-23-5-3-21/h6-7H,2-5,8H2,1H3,(H,17,18,22)(H3,15,16,19,20)
• InChIKey: CJHIIYCXCCAURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113434
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2838966
• LogD (pH = 7.4): -0.23428792
• Log P: -0.1548501
• 摩尔折射率: 90.3023 cm^3
• 极化性: 31.377115 Å^3
• 极化表面积: 117.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.45
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4