7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 610771
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23N7O2/c1-13-16(12-20-17-3-6-22-26(13)17)19(28)21-10-14-4-7-25(8-5-14)15-9-18(27)24(2)23-11-15/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3,(H,21,28)
• InChIKey: OFWWKLFUDUZJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17362535
• LogD (pH = 7.4): -0.17358656
• Log P: -0.17358588
• 摩尔折射率: 117.7312 cm^3
• 极化性: 38.674866 Å^3
• 极化表面积: 95.2 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: -0.26
• LOG S: -3.07
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4