N-[(4-chlorophenyl)methyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 509556
• 分子式: C20H17ClN4O2S
• 平均质量: 412.89258
• 单一同位素质量: 412.07607448
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C20H17ClN4O2S/c1-12-16-18(22-10-15-3-2-8-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-6-14(21)7-5-13/h2-8,11H,9-10H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: RBMQSULVMIHYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1924963
• LogD (pH = 7.4): 4.1938553
• Log P: 4.1938725
• 摩尔折射率: 111.7436 cm^3
• 极化性: 41.43657 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 4.58
• LOG S: -6.33
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6