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

• ChemBase编号: 590268
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)CCO
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(25-17-8-4-6-15-5-2-3-7-16(15)17)23-13-24-21(18)30-19(14)22(29)26(9-11-27)10-12-28/h2-3,5,7,13,17,27-28H,4,6,8-12H2,1H3,(H,23,24,25)
• InChIKey: ZKPVJDVRCIQUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-bis(2-hydroxyethyl)-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: 15.257821
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6360373
• LogD (pH = 7.4): 2.6373563
• Log P: 2.6373732
• 摩尔折射率: 119.5984 cm^3
• 极化性: 44.581387 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7