4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 744991
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(nc3)C)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-6-13(2)19-10-16(12)18(25)20-8-14-4-5-23(11-14)15-7-17(24)22(3)21-9-15/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,20,25)
• InChIKey: LSJNRSYDADOXGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25696552
• LogD (pH = 7.4): -0.03262588
• Log P: -0.028766807
• 摩尔折射率: 97.6419 cm^3
• 极化性: 35.607193 Å^3
• 极化表面积: 77.9 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: 0.39
• LOG S: -2.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4