5-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 521121
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1cc(C2CC2)ncn1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C12H13N5O2/c18-11-8(5-14-12(19)17-11)4-13-10-3-9(7-1-2-7)15-6-16-10/h3,5-7H,1-2,4H2,(H,13,15,16)(H2,14,17,18,19)
• InChIKey: VHLXHORGNSLXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.670222
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.55453116
• LogD (pH = 7.4): -0.20322059
• Log P: -0.1937971
• 摩尔折射率: 69.0601 cm^3
• 极化性: 25.127712 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.2
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4