4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 355663
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CNc1nc(c(s1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10-14(25-16(17-2)20-10)15(24)18-7-11-4-5-22(9-11)12-6-13(23)21(3)19-8-12/h6,8,11H,4-5,7,9H2,1-3H3,(H,17,20)(H,18,24)
• InChIKey: IHQBCRPMOMVVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-2-(methylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.380301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3764556
• LogD (pH = 7.4): -0.376258
• Log P: -0.37625542
• 摩尔折射率: 99.4172 cm^3
• 极化性: 35.582897 Å^3
• 极化表面积: 89.93 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: -0.85
• LOG S: -2.43
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5