4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 406991
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c12c(ncn(c1=O)Cc1nc3c(cc1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H16N4OS/c24-19-17-14-7-8-20-9-16(14)25-18(17)21-11-23(19)10-13-6-5-12-3-1-2-4-15(12)22-13/h1-6,11,20H,7-10H2
• InChIKey: LNATXQWOFZYJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(quinolin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.023222772
• LogD (pH = 7.4): 1.7041
• Log P: 2.5891323
• 摩尔折射率: 98.4152 cm^3
• 极化性: 37.939476 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2