3-(2-amino-5-methylpyrimidin-4-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 623130
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1c(N2CCC3(C(=O)NCCCN3C)CC2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C15H24N6O/c1-11-10-18-14(16)19-12(11)21-8-4-15(5-9-21)13(22)17-6-3-7-20(15)2/h10H,3-9H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: DGALUHALROHASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-5-methylpyrimidin-4-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2-amino-5-methylpyrimidin-4-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(2-amino-5-methylpyrimidin-4-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.982675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3744855
• LogD (pH = 7.4): -0.57116693
• Log P: 0.15362313
• 摩尔折射率: 88.3428 cm^3
• 极化性: 32.290012 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1