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

• ChemBase编号: 662120
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F
• InChI: InChI=1S/C21H23FN4OS/c1-13-5-4-8-26(11-13)21(27)18-14(2)17-19(24-12-25-20(17)28-18)23-10-15-6-3-7-16(22)9-15/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,23,24,25)
• InChIKey: RTJKNYXNVJMZGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.385408
• LogD (pH = 7.4): 4.3868074
• Log P: 4.386825
• 摩尔折射率: 111.662 cm^3
• 极化性: 41.231018 Å^3
• 极化表面积: 58.12 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: 4.27
• LOG S: -6.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4