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

• ChemBase编号: 694698
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)CC=C
• InChI: InChI=1S/C21H29N5OS/c1-4-10-26(11-5-2)21(27)18-16(3)17-19(23-15-24-20(17)28-18)22-9-14-25-12-7-6-8-13-25/h4-5,15H,1-2,6-14H2,3H3,(H,22,23,24)
• InChIKey: ADPQLHJBLMUMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N,N-bis(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diallyl-5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.400858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6333786
• LogD (pH = 7.4): 2.3490458
• Log P: 3.6358216
• 摩尔折射率: 118.7059 cm^3
• 极化性: 44.05643 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9