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

• ChemBase编号: 693127
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c2c(nc(c1N1CCC(N3CCCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-2-6-13(5-1)19-17-18(21-16-15(20-17)22-26-23-16)25-11-7-14(8-12-25)24-9-3-4-10-24/h13-14H,1-12H2,(H,19,20,22)
• InChIKey: PYCWNCBRBGBPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.55899
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3189143
• LogD (pH = 7.4): -0.13612393
• Log P: 2.0949752
• 摩尔折射率: 105.6213 cm^3
• 极化性: 37.294212 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.04
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4