5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 356883
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCCN1CCCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-14-16-18(22-12-15-6-5-11-27-15)23-13-24-20(16)28-17(14)19(26)21-7-10-25-8-3-2-4-9-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: NBCCHHNQDHFVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[2-(1-piperidinyl)ethyl]-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28821138
• LogD (pH = 7.4): 1.9606576
• Log P: 2.3682349
• 摩尔折射率: 113.7385 cm^3
• 极化性: 42.682854 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7