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

• ChemBase编号: 779582
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1ncccc1)CC1OCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18-10-17(24-20-22-13-23-26(18)20)19(27)25(12-16-7-5-9-28-16)11-15-6-3-4-8-21-15/h3-4,6,8,10,13-14,16H,5,7,9,11-12H2,1-2H3
• InChIKey: INTXPGPZWRBFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9726418
• LogD (pH = 7.4): 1.9900862
• Log P: 1.9903135
• 摩尔折射率: 116.4382 cm^3
• 极化性: 39.53907 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.97
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6