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

• ChemBase编号: 766055
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-18-20(25-17-10-6-8-15-7-4-5-9-16(15)17)23-13-24-21(18)29-19(14)22(27)26(2)11-12-28-3/h4-5,7,9,13,17H,6,8,10-12H2,1-3H3,(H,23,24,25)
• InChIKey: LVQWDCYVOARKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.738375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9692624
• LogD (pH = 7.4): 3.9705849
• Log P: 3.9706018
• 摩尔折射率: 118.0573 cm^3
• 极化性: 44.015713 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5