N-cyclopentyl-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 587545
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NC1CCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-14-16-18(21-7-4-8-25-9-11-27-12-10-25)22-13-23-20(16)28-17(14)19(26)24-15-5-2-3-6-15/h13,15H,2-12H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: QHGFKYMRJSQYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopentyl-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopentyl-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6467806
• LogD (pH = 7.4): 2.1040487
• Log P: 2.295441
• 摩尔折射率: 113.6949 cm^3
• 极化性: 42.68288 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.08
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7