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

• ChemBase编号: 692036
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCC=C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCC=C
• InChI: InChI=1S/C15H20N4O2S/c1-4-6-17-14(20)12-10(2)11-13(16-7-5-8-21-3)18-9-19-15(11)22-12/h4,9H,1,5-8H2,2-3H3,(H,17,20)(H,16,18,19)
• InChIKey: UHUMLZGWTVZWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8233025
• LogD (pH = 7.4): 1.8248494
• Log P: 1.8248692
• 摩尔折射率: 90.3943 cm^3
• 极化性: 33.169674 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.06
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7