3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase编号: 713730
• 分子式: C25H28N6O2S
• 平均质量: 476.59382
• 单一同位素质量: 476.19944517
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCCN1Cc3c(OC(c4cscc4)C1)cccc3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C25H28N6O2S/c1-17-21(18(2)31-25(29-17)27-16-28-31)7-8-24(32)26-10-11-30-13-19-5-3-4-6-22(19)33-23(14-30)20-9-12-34-15-20/h3-6,9,12,15-16,23H,7-8,10-11,13-14H2,1-2H3,(H,26,32)
• InChIKey: UZFGHRUBTZNPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.2512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3690345
• LogD (pH = 7.4): 2.827976
• Log P: 3.021138
• 摩尔折射率: 144.4881 cm^3
• 极化性: 50.301132 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.23
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7