N-ethyl-4-[(furan-2-ylmethyl)amino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 783758
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O2S/c1-3-26(12-15-6-8-22-9-7-15)21(27)18-14(2)17-19(24-13-25-20(17)29-18)23-11-16-5-4-10-28-16/h4-10,13H,3,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: GCWHUKHTYJMPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(furan-2-ylmethyl)amino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-4-[(furan-2-ylmethyl)amino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-4-[(2-furylmethyl)amino]-5-methyl-N-(4-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.227755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8416824
• LogD (pH = 7.4): 2.9510028
• Log P: 2.9526396
• 摩尔折射率: 114.4272 cm^3
• 极化性: 42.33495 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6