N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 423740
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(c(cc(n1)C(=O)NC1c3c(cc(cc3)OC)CCC1)C(C)C)ncn2
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)18-10-17(24-20-21-11-22-25(18)20)19(26)23-16-6-4-5-13-9-14(27-3)7-8-15(13)16/h7-12,16H,4-6H2,1-3H3,(H,23,26)
• InChIKey: OCVXBGKIGAVVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.31537
• LogD (pH = 7.4): 3.3153706
• Log P: 3.3153706
• 摩尔折射率: 114.6109 cm^3
• 极化性: 38.487144 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: 2.42
• LOG S: -3.93
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4