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

• ChemBase编号: 568392
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1c2c(nc(c1N(CC1CN(CC1)CCOC)C)NC1CCCC1)non2
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C18H29N7O2/c1-24(11-13-7-8-25(12-13)9-10-26-2)18-17(19-14-5-3-4-6-14)20-15-16(21-18)23-27-22-15/h13-14H,3-12H2,1-2H3,(H,19,20,22)
• InChIKey: QGTNUGUECDHBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.577898
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4255484
• LogD (pH = 7.4): 0.22691537
• Log P: 1.6997911
• 摩尔折射率: 109.242 cm^3
• 极化性: 38.734734 Å^3
• 极化表面积: 92.44 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: 1
• Log P: 4.76
• LOG S: -2.88
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7