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

• ChemBase编号: 403066
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cnccc1)CCCO)C(C)C)ncn2
• Canonical SMILES: OCCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-13(2)16-9-15(22-18-20-12-21-24(16)18)17(26)23(7-4-8-25)11-14-5-3-6-19-10-14/h3,5-6,9-10,12-13,25H,4,7-8,11H2,1-2H3
• InChIKey: COCRPWFQURJYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7878468
• LogD (pH = 7.4): 0.8591008
• Log P: 0.8601103
• 摩尔折射率: 109.8634 cm^3
• 极化性: 36.51701 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.08
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 7