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

• ChemBase编号: 771049
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(c(cc(n1)C(=O)NCC1c3c(CCO1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12(2)16-9-15(23-19-21-11-22-24(16)19)18(25)20-10-17-14-6-4-3-5-13(14)7-8-26-17/h3-6,9,11-12,17H,7-8,10H2,1-2H3,(H,20,25)
• InChIKey: IPNIPYMYISHGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5369284
• LogD (pH = 7.4): 2.536929
• Log P: 2.536929
• 摩尔折射率: 109.9892 cm^3
• 极化性: 36.663525 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4