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

• ChemBase编号: 617458
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C27H33N5O2S/c1-18-14-19(2)32(30-18)13-5-12-31-17-29-26-25(27(31)33)23-9-8-21(16-24(23)35-26)28-11-10-20-6-4-7-22(15-20)34-3/h4,6-7,14-15,17,21,28H,5,8-13,16H2,1-3H3
• InChIKey: MTSTXQPYBXJRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-11-{[2-(3-methoxyphenyl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-11-{[2-(3-methoxyphenyl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-{[2-(3-methoxyphenyl)ethyl]amino}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6710729
• LogD (pH = 7.4): 1.3595917
• Log P: 3.8944647
• 摩尔折射率: 152.9699 cm^3
• 极化性: 52.833824 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.82
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8