N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 494191
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1c(C)cc([nH]c1=O)C)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-7-12(2)20-17(26)15(11)16(25)19-9-13-8-14-10-23(18(27)22(3)4)5-6-24(14)21-13/h7-8H,5-6,9-10H2,1-4H3,(H,19,25)(H,20,26)
• InChIKey: SMDCHIUFGVDFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 2-({[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.032804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2693775
• LogD (pH = 7.4): -1.2694386
• Log P: -1.2693486
• 摩尔折射率: 113.1259 cm^3
• 极化性: 37.641922 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.23
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 3