N-(3-methoxypropyl)-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 357662
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCCCOC)C
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-14-18-20(26-17-10-5-8-15-7-3-4-9-16(15)17)24-13-25-22(18)29-19(14)21(27)23-11-6-12-28-2/h3-4,7,9,13,17H,5-6,8,10-12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: JCBYNOOXCKMMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-methoxypropyl)-5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6245775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8055274
• LogD (pH = 7.4): 3.8068683
• Log P: 3.8068855
• 摩尔折射率: 118.026 cm^3
• 极化性: 44.01568 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.07
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6