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

• ChemBase编号: 413051
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c2c(nc(n1)C)ccs2
• Canonical SMILES: Cc1nc(N2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)c2c(n1)ccs2
• InChI: InChI=1S/C18H18N4OS/c1-11-19-14-5-6-24-17(14)18(20-11)21-8-12-7-13(10-21)15-3-2-4-16(23)22(15)9-12/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: OQBPYEYLSOGTIV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-{2-methylthieno[3,2-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-{2-methylthieno[3,2-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-(2-methylthieno[3,2-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6737185
• LogD (pH = 7.4): 2.7440248
• Log P: 2.7449994
• 摩尔折射率: 97.2918 cm^3
• 极化性: 36.40801 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1