6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 320946
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5OS/c1-18-22-24(28-16-21-9-5-6-12-27-21)29-17-30-25(22)33-23(18)26(32)31-13-10-20(11-14-31)15-19-7-3-2-4-8-19/h2-9,12,17,20H,10-11,13-16H2,1H3,(H,28,29,30)
• InChIKey: IQFGGOHZBAPJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(4-benzylpiperidine-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-[(4-benzyl-1-piperidinyl)carbonyl]-5-methyl-N-(2-pyridinylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6041117
• LogD (pH = 7.4): 4.6082883
• Log P: 4.6083417
• 摩尔折射率: 133.5395 cm^3
• 极化性: 50.174614 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.87
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6