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

• ChemBase编号: 437450
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c2c(nc(c1N(Cc1ncccc1)CC1OCCC1)NC1CC1)non2
• Canonical SMILES: C1COC(C1)CN(c1nc2nonc2nc1NC1CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N7O2/c1-2-8-19-13(4-1)10-25(11-14-5-3-9-26-14)18-17(20-12-6-7-12)21-15-16(22-18)24-27-23-15/h1-2,4,8,12,14H,3,5-7,9-11H2,(H,20,21,23)
• InChIKey: WONCWVRRIQTINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopropyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopropyl-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: 17.501156
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7623641
• LogD (pH = 7.4): 1.7798678
• Log P: 1.7800959
• 摩尔折射率: 103.6154 cm^3
• 极化性: 36.71111 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: 3.69
• LOG S: -3.91
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7