N-(furan-2-ylmethyl)-5-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 759405
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H29N5O2S/c1-18-23-25(28-16-22-7-4-14-34-22)29-17-30-26(23)35-24(18)27(33)32-12-10-31(11-13-32)21-9-8-19-5-2-3-6-20(19)15-21/h2-7,14,17,21H,8-13,15-16H2,1H3,(H,28,29,30)
• InChIKey: OZCXUQRJIZDPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-5-methyl-6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.227901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8753288
• LogD (pH = 7.4): 4.312903
• Log P: 4.4935093
• 摩尔折射率: 140.2214 cm^3
• 极化性: 52.343727 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.93
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5