N5-[(1-cyclopentylpiperidin-4-yl)methyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 324878
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c12c(nc(c(n1)NCC1CCN(CC1)C1CCCC1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H29N7O2/c1-26-11-8-19-15-16(22-18-17(21-15)23-27-24-18)20-12-13-6-9-25(10-7-13)14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: ZJFVJKLFEYFTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(1-cyclopentylpiperidin-4-yl)methyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[(1-cyclopentylpiperidin-4-yl)methyl]-N6-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N'-(2-methoxyethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.992601
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.009888
• LogD (pH = 7.4): -1.2934384
• Log P: 1.4675373
• 摩尔折射率: 109.707 cm^3
• 极化性: 38.73506 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.32
• LOG S: -3.58
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7