(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 711718
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: NCCc1nc2sc(c(c2c(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C)C
• InChI: InChI=1S/C21H25N5OS/c1-12-13(2)28-21-19(12)20(23-17(24-21)6-7-22)25-9-14-8-15(11-25)16-4-3-5-18(27)26(16)10-14/h3-5,14-15H,6-11,22H2,1-2H3
• InChIKey: WQDUBULFFHHQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033197638
• LogD (pH = 7.4): 1.186293
• Log P: 3.1662843
• 摩尔折射率: 115.773 cm^3
• 极化性: 42.638275 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.0
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3