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

• ChemBase编号: 440950
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(c(sc1ncnc2N1CCCCC1)C(=O)NC1CC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCC1)NC1CC1
• InChI: InChI=1S/C16H20N4OS/c1-10-12-14(20-7-3-2-4-8-20)17-9-18-16(12)22-13(10)15(21)19-11-5-6-11/h9,11H,2-8H2,1H3,(H,19,21)
• InChIKey: KVKFPCOTGBEMJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0306432
• LogD (pH = 7.4): 3.0318165
• Log P: 3.0318315
• 摩尔折射率: 88.9107 cm^3
• 极化性: 33.09405 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3