N6-cyclopentyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 611257
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1c2c(nc(c1N(Cc1ncccc1)CC1OCCC1)NC1CCCC1)non2
• Canonical SMILES: C1COC(C1)CN(c1nc2nonc2nc1NC1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H25N7O2/c1-2-7-14(6-1)22-19-20(24-18-17(23-19)25-29-26-18)27(13-16-9-5-11-28-16)12-15-8-3-4-10-21-15/h3-4,8,10,14,16H,1-2,5-7,9,11-13H2,(H,22,23,25)
• InChIKey: YRAYTZVUMNDFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.507875
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.6515014
• LogD (pH = 7.4): 2.6690052
• Log P: 2.6692333
• 摩尔折射率: 112.8174 cm^3
• 极化性: 40.374603 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.61
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7