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

• ChemBase编号: 346251
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N5OS/c1-29-16-19(15-28-29)11-12-26-20-9-10-21-22(14-20)32-24-23(21)25(31)30(17-27-24)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,15-17,20,26H,5,8-14H2,1H3
• InChIKey: HBYVNGQPUPADQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-4-(3-phenylpropyl)-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-{[2-(1-methylpyrazol-4-yl)ethyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-3-(3-phenylpropyl)-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): 1.1035401
• LogD (pH = 7.4): 1.8811148
• Log P: 4.317227
• 摩尔折射率: 141.7797 cm^3
• 极化性: 48.545925 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.38
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8