11-(cycloheptylamino)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 778208
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NC1CCCCCC1
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NC1CCCCCC1
• InChI: InChI=1S/C22H29N5OS/c1-26-12-15(11-24-26)13-27-14-23-21-20(22(27)28)18-9-8-17(10-19(18)29-21)25-16-6-4-2-3-5-7-16/h11-12,14,16-17,25H,2-10,13H2,1H3
• InChIKey: SQHFVZGCYRWUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cycloheptylamino)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-(cycloheptylamino)-4-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(cycloheptylamino)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.5819968
• LogD (pH = 7.4): 1.0122743
• Log P: 3.8147018
• 摩尔折射率: 128.6713 cm^3
• 极化性: 43.835075 Å^3
• 极化表面积: 62.52 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4