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

• ChemBase编号: 436215
• 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)c1nc(nc(c1)C)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCN(C2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-12-9-17(21-13(2)20-12)19(27)24-7-8-25-16(11-24)10-15(23-25)5-6-18(26)22-14-3-4-14/h9-10,14H,3-8,11H2,1-2H3,(H,22,26)
• InChIKey: HFDDUTCDLATVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.037352685
• LogD (pH = 7.4): 0.03749988
• Log P: 0.037501764
• 摩尔折射率: 111.2774 cm^3
• 极化性: 37.680103 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.93
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5