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

• ChemBase编号: 726154
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(N2CC(C(=O)O)(CC=C)CCC2)cc(nc1N)N1CCCC1
• Canonical SMILES: C=CCC1(CCCN(C1)c1cc(nc(n1)N)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O2/c1-2-6-17(15(23)24)7-5-10-22(12-17)14-11-13(19-16(18)20-14)21-8-3-4-9-21/h2,11H,1,3-10,12H2,(H,23,24)(H2,18,19,20)
• InChIKey: BGEGVVABBAUKHB-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-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9648478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.94199324
• LogD (pH = 7.4): 0.3664394
• Log P: 0.9635533
• 摩尔折射率: 96.3689 cm^3
• 极化性: 34.728664 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.35
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5