4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-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: 512095
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(ncn(c1=O)C(c1n(ncc1)C)COC)sc1c2CCNC1
• Canonical SMILES: COCC(n1cnc2c(c1=O)c1CCNCc1s2)c1ccnn1C
• InChI: InChI=1S/C16H19N5O2S/c1-20-11(4-6-19-20)12(8-23-2)21-9-18-15-14(16(21)22)10-3-5-17-7-13(10)24-15/h4,6,9,12,17H,3,5,7-8H2,1-2H3
• InChIKey: DCVRARHNEGAZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methoxy-1-(1-methyl-1H-pyrazol-5-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-methoxy-1-(2-methylpyrazol-3-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-methoxy-1-(1-methyl-1H-pyrazol-5-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

• Log P: 0.7106584
• 摩尔折射率: 104.5107 cm^3
• 极化性: 34.345016 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8999587
• LogD (pH = 7.4): -0.17319949

Provided by Chembridge

• Log P: -0.53
• LOG S: -2.57
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1