3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 688785
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCC1Cc3c(OCC1)cccc3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-18(15(2)26-21(25-14)23-13-24-26)7-8-20(27)22-12-16-9-10-28-19-6-4-3-5-17(19)11-16/h3-6,13,16H,7-12H2,1-2H3,(H,22,27)
• InChIKey: MFIDHXKKXJUBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.344476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2340047
• LogD (pH = 7.4): 2.2340062
• Log P: 2.2340062
• 摩尔折射率: 119.1454 cm^3
• 极化性: 40.53094 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5