6-ethyl-2-(morpholin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine

• ChemBase编号: 591209
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(cc(n1)CC)NCc1n2c(nn1)CCC2)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2nnc3n2CCC3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H23N7O/c1-2-12-10-13(19-16(18-12)22-6-8-24-9-7-22)17-11-15-21-20-14-4-3-5-23(14)15/h10H,2-9,11H2,1H3,(H,17,18,19)
• InChIKey: YYBZOZPDIJDFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-ethyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.24324
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.855513
• LogD (pH = 7.4): 0.4698389
• Log P: 0.8096682
• 摩尔折射率: 95.2404 cm^3
• 极化性: 33.79963 Å^3
• 极化表面积: 80.99 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.98
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5