1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid

• ChemBase编号: 435948
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C12H16N4O3/c1-7-8(6-13-12(14-7)15(2)3)10(17)16-5-4-9(16)11(18)19/h6,9H,4-5H2,1-3H3,(H,18,19)
• InChIKey: RBAAHIOBAGTYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid
• 别名: 1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5101461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6982517
• LogD (pH = 7.4): -3.6397748
• Log P: -0.76191425
• 摩尔折射率: 69.2865 cm^3
• 极化性: 25.233177 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.04
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3