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

• ChemBase编号: 654254
• 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)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C20H29N5O2S/c1-13-16-18(21-11-15-5-4-10-27-15)22-12-23-19(16)28-17(13)20(26)25(3)14-6-8-24(2)9-7-14/h12,14-15H,4-11H2,1-3H3,(H,21,22,23)
• InChIKey: JLMGUCMMNQEZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.519102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1093979
• LogD (pH = 7.4): 0.64659727
• Log P: 1.7497064
• 摩尔折射率: 113.9252 cm^3
• 极化性: 42.68289 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5