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

• ChemBase编号: 504587
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(nccc1NCC)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C12H16N6O/c1-3-13-9-4-5-14-12(18-9)15-7-10-16-8(2)6-11(19)17-10/h4-6H,3,7H2,1-2H3,(H,16,17,19)(H2,13,14,15,18)
• InChIKey: ATCVQNQDUVNFIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112262
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8392868
• LogD (pH = 7.4): -0.02901553
• Log P: 0.019660996
• 摩尔折射率: 76.7277 cm^3
• 极化性: 26.545616 Å^3
• 极化表面积: 91.3 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: 0.35
• LOG S: -1.4
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5