2-methyl-N-[({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamoyl)methyl]propanamide

• ChemBase编号: 604640
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CNC(=O)C(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CNC(=O)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-11(2)16(24)18-9-14(22)17-7-12-4-5-21(10-12)13-6-15(23)20(3)19-8-13/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,17,22)(H,18,24)
• InChIKey: QEAKFURCTNQLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamoyl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[({[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}carbamoyl)methyl]propanamide
• 别名: 2-methyl-N-[2-({[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}amino)-2-oxoethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.141205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1718229
• LogD (pH = 7.4): -1.1718222
• Log P: -1.1718215
• 摩尔折射率: 91.5005 cm^3
• 极化性: 34.05702 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.93
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6