N,5-dimethyl-N-(2-methylpropyl)-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 695437
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)C)C
• InChI: InChI=1S/C20H31N5OS/c1-14(2)12-24(4)20(26)17-15(3)16-18(22-13-23-19(16)27-17)21-8-11-25-9-6-5-7-10-25/h13-14H,5-12H2,1-4H3,(H,21,22,23)
• InChIKey: NWPKUDXDZJJFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(2-methylpropyl)-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(2-methylpropyl)-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-N,5-dimethyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.401684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41499367
• LogD (pH = 7.4): 2.1305962
• Log P: 3.417625
• 摩尔折射率: 114.1247 cm^3
• 极化性: 42.70001 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.85
• LOG S: -3.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6