2-amino-8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 774712
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: N1C(=NC2(C1=O)CCN(C(=O)c1c(nc(nc1)N(C)C)C)CC2)N
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H21N7O2/c1-9-10(8-17-14(18-9)21(2)3)11(23)22-6-4-15(5-7-22)12(24)19-13(16)20-15/h8H,4-7H2,1-3H3,(H3,16,19,20,24)
• InChIKey: MZJFKVTVIMXIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2709588
• LogD (pH = 7.4): -1.0533013
• Log P: -1.0496806
• 摩尔折射率: 89.2883 cm^3
• 极化性: 32.570072 Å^3
• 极化表面积: 116.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 116.81 Å^2
• 可自由旋转的化学键: 2