5-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 490745
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C25H30N4O2S/c1-18-20-22(26-16-25(10-14-31-15-11-25)19-8-4-2-5-9-19)27-17-28-23(20)32-21(18)24(30)29-12-6-3-7-13-29/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3,(H,26,27,28)
• InChIKey: WURVMKDNSCOWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.604198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0867467
• LogD (pH = 7.4): 4.0882497
• Log P: 4.088269
• 摩尔折射率: 130.148 cm^3
• 极化性: 48.8113 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.75
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5