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

• ChemBase编号: 360022
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC=C)ncn2
• InChI: InChI=1S/C15H20N4OS/c1-4-6-8-17-14(20)12-10(3)11-13(16-7-5-2)18-9-19-15(11)21-12/h5,9H,2,4,6-8H2,1,3H3,(H,17,20)(H,16,18,19)
• InChIKey: JWFFQIOAKLBDGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1343274
• LogD (pH = 7.4): 3.1357656
• Log P: 3.135784
• 摩尔折射率: 88.359 cm^3
• 极化性: 32.456905 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.74
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5