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

• ChemBase编号: 789985
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(c(cc(n1)C(=O)NCc1c3c(sc1)CCCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c1-11(2)15-7-14(22-18-20-10-21-23(15)18)17(24)19-8-12-9-25-16-6-4-3-5-13(12)16/h7,9-11H,3-6,8H2,1-2H3,(H,19,24)
• InChIKey: SVCHNLRFSBZJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8493838
• LogD (pH = 7.4): 3.8493843
• Log P: 3.8493845
• 摩尔折射率: 110.492 cm^3
• 极化性: 36.397713 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.49
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4