5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 343318
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2S/c1-3-8-22-18-16-15(2)17(29-20(16)25-14-24-18)19(27)23-13-21(6-4-5-7-21)26-9-11-28-12-10-26/h3,14H,1,4-13H2,2H3,(H,23,27)(H,22,24,25)
• InChIKey: XITQGGKMWLYUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-5-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.924703
• LogD (pH = 7.4): 2.8475857
• Log P: 2.8904996
• 摩尔折射率: 117.8818 cm^3
• 极化性: 44.275566 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: 3.81
• LOG S: -4.09
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7