2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 601759
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: n12c(nnc1CCN(c1nc(ccn1)CCC(F)(F)F)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6/c1-11(2)14-23-22-13-5-8-24(9-10-25(13)14)15-20-7-4-12(21-15)3-6-16(17,18)19/h4,7,11H,3,5-6,8-10H2,1-2H3
• InChIKey: SKLYKLWFFHHAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.6775227
• Log P: 2.6776702
• 摩尔折射率: 90.0794 cm^3
• 极化性: 31.934626 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.66607

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0