2-{2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 673805
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(nnc1CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)CC2)C(C)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H21N7O2/c1-12(2)17-24-23-16-5-8-25(9-10-26(16)17)19-21-7-4-14(22-19)15-11-13(18(27)28)3-6-20-15/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,27,28)
• InChIKey: QLEZOSVVKSXHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7589042
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.16214018
• LogD (pH = 7.4): -1.2767417
• Log P: 1.4417392
• 摩尔折射率: 104.9682 cm^3
• 极化性: 39.5372 Å^3
• 极化表面积: 109.92 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4