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

• ChemBase编号: 818765
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cscc1)CC1OCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)17-8-16(22-19-20-12-21-24(17)19)18(25)23(9-14-5-7-27-11-14)10-15-4-3-6-26-15/h5,7-8,11-13,15H,3-4,6,9-10H2,1-2H3
• InChIKey: HXWCFOHIKPVLSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9069555
• LogD (pH = 7.4): 2.906956
• Log P: 2.906956
• 摩尔折射率: 116.2231 cm^3
• 极化性: 39.113304 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.29
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6