N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 600103
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H26N6S/c1-2-17-21-8-12-24(17)9-3-7-20-15-4-10-25(11-5-15)19-18-16(6-13-26-18)22-14-23-19/h6,8,12-15,20H,2-5,7,9-11H2,1H3
• InChIKey: HUMAKBABKCLOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7865077
• LogD (pH = 7.4): -0.5647685
• Log P: 2.4483573
• 摩尔折射率: 106.4624 cm^3
• 极化性: 41.31439 Å^3
• 极化表面积: 58.87 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: 2.71
• LOG S: -3.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7