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

• ChemBase编号: 582590
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C18H25N5OS/c1-3-7-20-17(24)15-13(2)14-16(21-12-22-18(14)25-15)19-8-11-23-9-5-4-6-10-23/h3,12H,1,4-11H2,2H3,(H,20,24)(H,19,21,22)
• InChIKey: MKDFRWMZCSBWSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32202446
• LogD (pH = 7.4): 1.3934813
• Log P: 2.6808956
• 摩尔折射率: 104.6465 cm^3
• 极化性: 38.777676 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 3.48
• LOG S: -3.99
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7