6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 855102
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C)CC1CC1
• InChI: InChI=1S/C17H23N5O3/c1-11-19-16-18-8-13(15(25)22(16)20-11)14(24)21-6-2-5-17(9-21,10-23)7-12-3-4-12/h8,12,23H,2-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: SUCIXCTZZPELFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.970656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2280712
• LogD (pH = 7.4): 1.2269619
• Log P: 1.228087
• 摩尔折射率: 93.2701 cm^3
• 极化性: 34.476032 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.06
• LOG S: -2.98
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4