5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 473642
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCN(C)C)CC2)c(nc(s1)N)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C16H23N7O2S/c1-10-13(26-16(17)19-10)15(25)22-6-7-23-11(9-22)8-12(20-23)14(24)18-4-5-21(2)3/h8H,4-7,9H2,1-3H3,(H2,17,19)(H,18,24)
• InChIKey: KZDFDWZFHOMYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4612784
• LogD (pH = 7.4): -1.7104111
• Log P: -0.5712148
• 摩尔折射率: 111.7342 cm^3
• 极化性: 36.897007 Å^3
• 极化表面积: 109.38 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: 2
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5