5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 835837
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C21H31N5OS/c1-15-7-6-11-26(13-15)21(27)18-16(2)17-19(23-14-24-20(17)28-18)22-8-12-25-9-4-3-5-10-25/h14-15H,3-13H2,1-2H3,(H,22,23,24)
• InChIKey: YFCUHPGYTIQZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[2-(piperidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(3-methyl-1-piperidinyl)carbonyl]-N-[2-(1-piperidinyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.401432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3860863
• LogD (pH = 7.4): 2.1017084
• Log P: 3.388661
• 摩尔折射率: 116.9941 cm^3
• 极化性: 43.814068 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5