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

• ChemBase编号: 827129
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-18-7-6-12-30(15-18)25(31)22-19(2)21-23(28-17-29-24(21)33-22)27-16-26(10-13-32-14-11-26)20-8-4-3-5-9-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,27,28,29)
• InChIKey: FYQHOOAPYGKBNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4517198
• LogD (pH = 7.4): 4.4532228
• Log P: 4.453242
• 摩尔折射率: 134.6196 cm^3
• 极化性: 50.651592 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: 4.48
• LOG S: -5.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5