N-[2-(1-methylpiperidin-3-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 429192
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12n(c(cc(n1)C(=O)NCCC1CN(CCC1)C)C(C)C)ncn2
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H26N6O/c1-12(2)15-9-14(21-17-19-11-20-23(15)17)16(24)18-7-6-13-5-4-8-22(3)10-13/h9,11-13H,4-8,10H2,1-3H3,(H,18,24)
• InChIKey: LSMXQWWWKJGZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6668309
• LogD (pH = 7.4): -0.3095125
• Log P: 1.6917514
• 摩尔折射率: 106.2234 cm^3
• 极化性: 35.34767 Å^3
• 极化表面积: 75.42 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: 0.94
• LOG S: -2.41
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5