3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 715941
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H24N6S/c1-3-15(11-21-5-1)13-25-7-2-8-26(10-9-25)19-18-16-4-6-22-12-17(16)27-20(18)24-14-23-19/h1,3,5,11,14,22H,2,4,6-10,12-13H2
• InChIKey: FOVNSBNSRDYBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5161495
• LogD (pH = 7.4): -0.23459174
• Log P: 2.1402805
• 摩尔折射率: 110.47 cm^3
• 极化性: 41.96864 Å^3
• 极化表面积: 57.18 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.8
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3