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

• ChemBase编号: 429616
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NC1CCCCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NC1CCCCCCC1)Cc1ccccn1
• InChI: InChI=1S/C24H30N4OS/c29-24-22-20-12-11-18(27-17-8-4-2-1-3-5-9-17)14-21(20)30-23(22)26-16-28(24)15-19-10-6-7-13-25-19/h6-7,10,13,16-18,27H,1-5,8-9,11-12,14-15H2
• InChIKey: MCEQUKBOJHTQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclooctylamino)-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(cyclooctylamino)-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(cyclooctylamino)-3-(2-pyridinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[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): 1.4595102
• LogD (pH = 7.4): 1.892875
• Log P: 4.69521
• 摩尔折射率: 121.6898 cm^3
• 极化性: 46.196323 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4