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

• ChemBase编号: 426181
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NC1CCCCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-14-17-19(22-12-16-10-7-11-27-16)23-13-24-21(17)28-18(14)20(26)25-15-8-5-3-2-4-6-9-15/h13,15-16H,2-12H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: GCGQVLSVXAGRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.186142
• LogD (pH = 7.4): 4.187613
• Log P: 4.187632
• 摩尔折射率: 113.7936 cm^3
• 极化性: 42.991028 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -5.98
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5