4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 688204
• 分子式: C20H22N4O3S2
• 平均质量: 430.54368
• 单一同位素质量: 430.11333258
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O3S2/c1-12-16-18(22-9-13-4-5-14-15(8-13)27-11-26-14)23-10-24-20(16)29-17(12)19(25)21-6-3-7-28-2/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: IIVYDSBBMUPCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-[3-(methylsulfanyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-[3-(methylthio)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.628762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4351397
• LogD (pH = 7.4): 3.43656
• Log P: 3.436578
• 摩尔折射率: 117.5395 cm^3
• 极化性: 44.158417 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 3.48
• LOG S: -5.95
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7