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

• ChemBase编号: 736139
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1cnc(cc1)N)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H22N6O2/c19-16-5-1-12(10-20-16)18(26)23-7-8-24-15(11-23)9-14(22-24)4-6-17(25)21-13-2-3-13/h1,5,9-10,13H,2-4,6-8,11H2,(H2,19,20)(H,21,25)
• InChIKey: PUTIALGFLOUASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-aminopyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(6-aminopyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• 别名: 3-{5-[(6-amino-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.164155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6255646
• LogD (pH = 7.4): -0.4444877
• Log P: -0.44156235
• 摩尔折射率: 108.6262 cm^3
• 极化性: 36.17193 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.76
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5