N-butyl-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 683137
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C17H24N4O2S/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: UNEPOJHJJOXWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8216307
• LogD (pH = 7.4): 2.8231044
• Log P: 2.8231232
• 摩尔折射率: 97.451 cm^3
• 极化性: 36.36618 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.17
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5