1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 639347
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(c3c(cncc3)C)CCC1)cs2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H25N5OS/c1-15-13-20-6-4-17(15)22-7-3-8-23(11-10-22)18(25)12-16-14-26-19-21-5-2-9-24(16)19/h4,6,13-14H,2-3,5,7-12H2,1H3
• InChIKey: KXVXGFKEAKTJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4945637
• LogD (pH = 7.4): -0.26908338
• Log P: 0.7445433
• 摩尔折射率: 107.8448 cm^3
• 极化性: 40.007652 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3