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

• ChemBase编号: 474747
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: COc1nc(c(s1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-14(25-16(19-10)24-3)15(23)17-7-11-4-5-21(9-11)12-6-13(22)20(2)18-8-12/h6,8,11H,4-5,7,9H2,1-3H3,(H,17,23)
• InChIKey: LCXOHZAEBUGFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-4-methyl-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: 13.351355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0067052944
• LogD (pH = 7.4): -0.0067052664
• Log P: -0.0067048306
• 摩尔折射率: 95.6866 cm^3
• 极化性: 35.167023 Å^3
• 极化表面积: 87.13 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: 1
• Log P: -0.22
• LOG S: -2.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5