1-(2-methoxyethyl)-4-[({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 744510
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H23N5O2S/c1-24-5-4-22-9-11(6-14(22)23)7-19-16-15-12-2-3-18-8-13(12)25-17(15)21-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
• InChIKey: FORNQGYCCNGQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}methyl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.20113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8378441
• LogD (pH = 7.4): -1.3322219
• Log P: 0.17665398
• 摩尔折射率: 99.1023 cm^3
• 极化性: 37.367813 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6