N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 632746
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(=O)n(n1)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O3/c1-24-20(27)4-3-19(23-24)21(28)26(15-17-5-9-22-10-6-17)16-18-7-11-25(12-8-18)13-14-29-2/h3-6,9-10,18H,7-8,11-16H2,1-2H3
• InChIKey: GCDDWCGQYKDUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7413504
• LogD (pH = 7.4): -0.96865094
• Log P: 0.47401416
• 摩尔折射率: 112.5129 cm^3
• 极化性: 42.570637 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.52
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8