N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 526863
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nc(n1)CC(=O)NCC1c3c(CCO1)cccc3)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)24-19(21-12)22-17(23-24)10-18(25)20-11-16-15-6-4-3-5-14(15)7-8-26-16/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: FITHQCDPPJLCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.100169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2347915
• LogD (pH = 7.4): 2.234792
• Log P: 2.234792
• 摩尔折射率: 109.6694 cm^3
• 极化性: 36.790024 Å^3
• 极化表面积: 81.41 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: 1.25
• LOG S: -2.83
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4