N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 355016
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1nn2c(n1)nccc2)CC1CCCO1
• InChI: InChI=1S/C24H29N5O5/c1-24(14-32-15-24)16-34-20-11-17(6-7-19(20)31-2)12-28(13-18-5-3-10-33-18)22(30)21-26-23-25-8-4-9-29(23)27-21/h4,6-9,11,18H,3,5,10,12-16H2,1-2H3
• InChIKey: VHRLDWZGMWZMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2157245
• LogD (pH = 7.4): 2.2157247
• Log P: 2.2157247
• 摩尔折射率: 136.1129 cm^3
• 极化性: 47.408463 Å^3
• 极化表面积: 100.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.98
• 极化表面积: 100.31 Å^2
• 可自由旋转的化学键: 8