2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 489894
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c1c(N2CC(CNC(=O)Cc3sc(nn3)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1nnc(s1)N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19N7O2S/c1-20-13(23)4-10(7-17-20)21-3-2-9(8-21)6-16-11(22)5-12-18-19-14(15)24-12/h4,7,9H,2-3,5-6,8H2,1H3,(H2,15,19)(H,16,22)
• InChIKey: XRQDFLLREBWZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.08386
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4678096
• LogD (pH = 7.4): -1.4678056
• Log P: -1.4678055
• 摩尔折射率: 93.1996 cm^3
• 极化性: 33.21402 Å^3
• 极化表面积: 116.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.5
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5