N-cyclopropyl-3-(5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase编号: 636773
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(c1c3c(onc3C)ncn1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H21N7O2/c1-11-16-17(19-10-20-18(16)27-23-11)24-6-7-25-14(9-24)8-13(22-25)4-5-15(26)21-12-2-3-12/h8,10,12H,2-7,9H2,1H3,(H,21,26)
• InChIKey: DZVVWUPOEYPEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• 别名: N-cyclopropyl-3-[5-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• 摩尔折射率: 110.6176 cm^3
• 极化性: 36.991287 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.196522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37043896
• LogD (pH = 7.4): 0.37378973
• Log P: 0.3738326

Provided by Chembridge

• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.99