3-[2-amino-4-methyl-6-({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 409757
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCNc1c(cncc1)C
• Canonical SMILES: OC(=O)CCc1c(NCCNc2ccncc2C)nc(nc1C)N
• InChI: InChI=1S/C16H22N6O2/c1-10-9-18-6-5-13(10)19-7-8-20-15-12(3-4-14(23)24)11(2)21-16(17)22-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H,23,24)(H3,17,20,21,22)
• InChIKey: CLGBHZGFQDDVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)pyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-methyl-6-({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9576557
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.2878265
• LogD (pH = 7.4): -1.1393088
• Log P: -0.7058654
• 摩尔折射率: 95.5432 cm^3
• 极化性: 33.93203 Å^3
• 极化表面积: 126.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.87
• LOG S: -2.06
• 极化表面积: 126.05 Å^2
• 可自由旋转的化学键: 8