1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 817215
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C15H22N8O/c16-4-8-23-10-13(20-21-23)15(24)17-5-3-12-9-14(19-11-18-12)22-6-1-2-7-22/h9-11H,1-8,16H2,(H,17,24)
• InChIKey: YSPBYKDKIQCHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.34
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.85

JChem

• 摩尔折射率: 102.6085 cm^3
• 极化性: 33.547092 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.728789
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1537461
• LogD (pH = 7.4): -2.261581
• Log P: -0.08884085