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

• ChemBase编号: 850814
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CNC(=O)C(C)C)CC1)C
• Canonical SMILES: O=C(CNC(=O)C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)17(25)19-11-15(23)18-9-13-4-6-22(7-5-13)14-8-16(24)21(3)20-10-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,18,23)(H,19,25)
• InChIKey: VPAUPWSUXFVQQJ-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)piperidin-4-yl]methyl}carbamoyl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[({[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}carbamoyl)methyl]propanamide
• 别名: 2-methyl-N-[2-({[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}amino)-2-oxoethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.20962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.768811
• LogD (pH = 7.4): -0.76881015
• Log P: -0.76880956
• 摩尔折射率: 96.2003 cm^3
• 极化性: 35.88819 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: -0.76
• LOG S: -2.41
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6