1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 697931
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N5OS/c1-17-20-22(28-13-11-27(2)12-14-28)25-16-26-23(20)31-21(17)24(30)29-10-6-9-19(15-29)18-7-4-3-5-8-18/h3-5,7-8,16,19H,6,9-15H2,1-2H3
• InChIKey: JPNCPBORFCGYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-methyl-4-[5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• 别名: 5-methyl-4-(4-methyl-1-piperazinyl)-6-[(3-phenyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1438966
• LogD (pH = 7.4): 3.7818193
• Log P: 4.1358395
• 摩尔折射率: 127.2129 cm^3
• 极化性: 47.87916 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3