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

• ChemBase编号: 596937
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-12-7-13(2)22(3)19(27)17(12)18(26)20-9-14-5-6-24(11-14)15-8-16(25)23(4)21-10-15/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,20,26)
• InChIKey: DQLBFENGHFARPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8135013
• LogD (pH = 7.4): -0.8134996
• Log P: -0.8134996
• 摩尔折射率: 105.9693 cm^3
• 极化性: 38.34336 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.57
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4