N-cyclopropyl-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 743007
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc(nc1)C(C)C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N6O2/c1-11(2)17-20-9-15(12(3)21-17)19(27)24-6-7-25-14(10-24)8-16(23-25)18(26)22-13-4-5-13/h8-9,11,13H,4-7,10H2,1-3H3,(H,22,26)
• InChIKey: ZKOLOULHJHYMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7966414
• LogD (pH = 7.4): 0.79675305
• Log P: 0.79675454
• 摩尔折射率: 112.2502 cm^3
• 极化性: 37.477215 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4