1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 648928
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(N2CC(C(=O)O)(CCC2)CCOC)cc(nc1N)N1CCCC1
• Canonical SMILES: COCCC1(CCCN(C1)c1cc(nc(n1)N)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-25-10-6-17(15(23)24)5-4-9-22(12-17)14-11-13(19-16(18)20-14)21-7-2-3-8-21/h11H,2-10,12H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: DTQCDRXNZSTFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9192455
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.2077205E-4
• LogD (pH = 7.4): -0.57419026
• Log P: 0.021434743
• 摩尔折射率: 98.4037 cm^3
• 极化性: 35.699516 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.51
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6