6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 828646
• 分子式: C24H28FN5O2S
• 平均质量: 469.5748232
• 单一同位素质量: 469.19477438
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C24H28FN5O2S/c1-16-20-22(26-13-19-6-3-11-32-19)27-15-28-23(20)33-21(16)24(31)30-9-7-29(8-10-30)14-17-4-2-5-18(25)12-17/h2,4-5,12,15,19H,3,6-11,13-14H2,1H3,(H,26,27,28)
• InChIKey: AJWNWMULOQXXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.518988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0205922
• LogD (pH = 7.4): 3.4284933
• Log P: 3.4371948
• 摩尔折射率: 129.3532 cm^3
• 极化性: 48.26409 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.01
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6