N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 662428
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c2c(nc(c1N1CCC(C(=O)N3CCCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(26-9-3-4-10-26)13-7-11-25(12-8-13)18-17(20-14-5-1-2-6-14)21-15-16(22-18)24-28-23-15/h13-14H,1-12H2,(H,20,21,23)
• InChIKey: LWBBOPWJLJQUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.559368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7816889
• LogD (pH = 7.4): 1.7816893
• Log P: 1.7816893
• 摩尔折射率: 110.1677 cm^3
• 极化性: 38.86531 Å^3

Provided by Chembridge

• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.37