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

• ChemBase编号: 727471
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCC1CC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C15H18N4OS/c1-3-6-16-13-11-9(2)12(21-15(11)19-8-18-13)14(20)17-7-10-4-5-10/h3,8,10H,1,4-7H2,2H3,(H,17,20)(H,16,18,19)
• InChIKey: XQZRXSXRQONEHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5910058
• LogD (pH = 7.4): 2.592444
• Log P: 2.5924623
• 摩尔折射率: 86.4274 cm^3
• 极化性: 31.734034 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6