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

• ChemBase编号: 537148
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C15H21N5OS/c1-5-6-17-14(21)12-10(2)11-13(16-7-8-20(3)4)18-9-19-15(11)22-12/h5,9H,1,6-8H2,2-4H3,(H,17,21)(H,16,18,19)
• InChIKey: LQVHNWWOXCKORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2036525
• LogD (pH = 7.4): 0.49960235
• Log P: 1.8305295
• 摩尔折射率: 92.5045 cm^3
• 极化性: 33.98562 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6