2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 726128
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H20N8O2/c1-11-22-18-21-7-14(16(28)26(18)23-11)15(27)25-9-12-3-4-13(25)10-24(8-12)17-19-5-2-6-20-17/h2,5-7,12-13H,3-4,8-10H2,1H3,(H,21,22,23)/t12-,13+/m0/s1
• InChIKey: TXLIODSHZHWLOS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.968702
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2428652
• LogD (pH = 7.4): 1.2438723
• Log P: 1.2450296
• 摩尔折射率: 103.5156 cm^3
• 极化性: 37.294044 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.42
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 2