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

• ChemBase编号: 560059
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c2c(nc(c1N1CC(CN3CCOCC3)CCC1)NC1CCCC1)non2
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H29N7O2/c1-2-6-15(5-1)20-18-19(22-17-16(21-18)23-28-24-17)26-7-3-4-14(13-26)12-25-8-10-27-11-9-25/h14-15H,1-13H2,(H,20,21,23)
• InChIKey: BBJLVCWCRDCXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.557785
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.12882675
• LogD (pH = 7.4): 1.6974261
• Log P: 1.9728348
• 摩尔折射率: 111.874 cm^3
• 极化性: 39.85072 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.75
• LOG S: -3.47
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5