(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 626900
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H21N3OS/c1-3-6-16(11-20)7-4-8-19(10-16)15-14-13(5-9-21-14)17-12(2)18-15/h3,5,9,20H,1,4,6-8,10-11H2,2H3
• InChIKey: AFTCYUATJLOJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: [3-allyl-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4904342
• LogD (pH = 7.4): 3.5610576
• Log P: 3.5620372
• 摩尔折射率: 87.0894 cm^3
• 极化性: 33.833843 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.82
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4