N-(1-methylpiperidin-4-yl)-7-oxo-N-(pyridin-4-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 786664
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n12c(=O)c(C(=O)N(C3CCN(CC3)C)Cc3ccncc3)c[nH]c1ncn2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1ccncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-8-4-14(5-9-23)24(11-13-2-6-19-7-3-13)16(26)15-10-20-18-21-12-22-25(18)17(15)27/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H,20,21,22)
• InChIKey: LPYGQMQKSOUVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-7-oxo-N-(pyridin-4-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-7-oxo-N-(pyridin-4-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-7-oxo-N-(4-pyridinylmethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.95601
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1955066
• LogD (pH = 7.4): -1.3420624
• Log P: -0.3841331
• 摩尔折射率: 101.8177 cm^3
• 极化性: 37.47496 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.2
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4