N-cyclopropyl-3-{5-[2-(methylamino)pyridine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 551957
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1cc(ncc1)NC)C2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N6O2/c1-20-17-10-13(6-7-21-17)19(27)24-8-9-25-16(12-24)11-15(23-25)4-5-18(26)22-14-2-3-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,20,21)(H,22,26)
• InChIKey: PUYLJPKUCFRROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(methylamino)pyridine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(methylamino)pyridine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[2-(methylamino)isonicotinoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.141942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22647698
• LogD (pH = 7.4): -0.1410721
• Log P: -0.13985826
• 摩尔折射率: 114.1196 cm^3
• 极化性: 38.005356 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.03
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6