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

• ChemBase编号: 577189
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(ncn(c1=O)CCc1c(n(nc1C)CC)C)sc1c2CCNC1
• Canonical SMILES: CCn1nc(c(c1C)CCn1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C18H23N5OS/c1-4-23-12(3)13(11(2)21-23)6-8-22-10-20-17-16(18(22)24)14-5-7-19-9-15(14)25-17/h10,19H,4-9H2,1-3H3
• InChIKey: ACVVYRHUZYEQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-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-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-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): -0.86081034
• LogD (pH = 7.4): 0.8679727
• Log P: 1.7542664
• 摩尔折射率: 113.1643 cm^3
• 极化性: 37.133743 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4