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

• ChemBase编号: 744921
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCC=C)ncn2)C
• InChI: InChI=1S/C15H20N4O2S/c1-5-6-16-13-11-10(3)12(22-15(11)18-8-17-13)14(20)19-9(2)7-21-4/h5,8-9H,1,6-7H2,2-4H3,(H,19,20)(H,16,17,18)
• InChIKey: GVDYXYXJGVPQFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.1800318
• LogD (pH = 7.4): 2.181466
• Log P: 2.1814845
• 摩尔折射率: 89.9477 cm^3
• 极化性: 33.169643 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.708215
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2