N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 683544
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NC1CCCC1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC1CCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-14-16-18(23-15-5-3-4-6-15)21-13-22-19(16)28-17(14)20(26)25-9-7-24(8-10-25)11-12-27-2/h13,15H,3-12H2,1-2H3,(H,21,22,23)
• InChIKey: VZAWZZWSYSNGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-cyclopentyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-cyclopentyl-6-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.406515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6930507
• LogD (pH = 7.4): 2.433497
• Log P: 2.4591572
• 摩尔折射率: 113.7262 cm^3
• 极化性: 42.682888 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: 3.2
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5