N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 405078
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C22H25N5OS/c1-3-4-10-24-21(28)19-14(2)18-20(26-13-27-22(18)29-19)23-11-9-15-12-25-17-8-6-5-7-16(15)17/h5-8,12-13,25H,3-4,9-11H2,1-2H3,(H,24,28)(H,23,26,27)
• InChIKey: BTNVXRSKGAEESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.5148683
• LogD (pH = 7.4): 4.516411
• Log P: 4.5164304
• 摩尔折射率: 119.6504 cm^3
• 极化性: 45.570488 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.95
• LOG S: -6.78
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6