2-[methyl(piperidin-4-yl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 824258
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1c(N2CC(CNC(=O)CN(C3CCNCC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H30N6O2/c1-22(15-3-6-19-7-4-15)13-17(25)20-10-14-5-8-24(12-14)16-9-18(26)23(2)21-11-16/h9,11,14-15,19H,3-8,10,12-13H2,1-2H3,(H,20,25)
• InChIKey: DRAPVRYEOQZXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-N~2~-4-piperidinylglycinamide

理论计算性质

JChem

• Acid pKa: 15.653117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0955806
• LogD (pH = 7.4): -4.526857
• Log P: -1.7748038
• 摩尔折射率: 103.081 cm^3
• 极化性: 38.80578 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.08
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6