2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 593328
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-20-18-19-12-15(17(26)24(18)21-13)16(25)23-10-3-2-6-14(23)7-11-22-8-4-5-9-22/h12,14H,2-11H2,1H3,(H,19,20,21)
• InChIKey: HPTQVMZWVICGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.080448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9567497
• LogD (pH = 7.4): -0.52186686
• Log P: 1.1015224
• 摩尔折射率: 100.773 cm^3
• 极化性: 37.178818 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.25
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4