N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 439390
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CC1CN(CC1)CCOC)C)non2
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc2nonc2nc1N1CCCCC1)C
• InChI: InChI=1S/C18H29N7O2/c1-23(12-14-6-9-24(13-14)10-11-26-2)17-18(25-7-4-3-5-8-25)20-16-15(19-17)21-27-22-16/h14H,3-13H2,1-2H3
• InChIKey: KYOFTDVKKHYNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.2929333
• LogD (pH = 7.4): 0.36062795
• Log P: 1.8307211
• 摩尔折射率: 109.2056 cm^3
• 极化性: 38.73443 Å^3
• 极化表面积: 83.65 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: 0
• Log P: 4.53
• LOG S: -1.57
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 6