7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 378962
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N8O2/c1-11-3-6-25-15(21-22-17(25)20-11)16(27)18-8-12-4-5-24(10-12)13-7-14(26)23(2)19-9-13/h3,6-7,9,12H,4-5,8,10H2,1-2H3,(H,18,27)
• InChIKey: BGSQOYPUQLTDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 7-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0733745
• LogD (pH = 7.4): -2.073374
• Log P: -2.0733736
• 摩尔折射率: 103.1826 cm^3
• 极化性: 36.036575 Å^3
• 极化表面积: 108.09 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: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.29
• 极化表面积: 110.31 Å^2
• 可自由旋转的化学键: 4