4-{[2-(dimethylamino)ethyl]amino}-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 678241
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)N(C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-10-12(15-6-7-18(2)3)16-8-17-13(10)21-11(9)14(20)19(4)5/h8H,6-7H2,1-5H3,(H,15,16,17)
• InChIKey: LMGXURZPBHQLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.40345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7111801
• LogD (pH = 7.4): -0.007921062
• Log P: 1.3229557
• 摩尔折射率: 88.2385 cm^3
• 极化性: 32.39271 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4