N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 758842
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-3-8-21-17-15-12(2)16(26-19(15)24-11-23-17)18(25)22-9-7-13-5-4-6-14(20)10-13/h3-6,10-11H,1,7-9H2,2H3,(H,22,25)(H,21,23,24)
• InChIKey: QFXIRWUZTMKYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-[2-(3-chlorophenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4276075
• LogD (pH = 7.4): 4.4290457
• Log P: 4.429064
• 摩尔折射率: 108.6578 cm^3
• 极化性: 40.235 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.86
• LOG S: -6.48
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7