6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 623678
• 分子式: C22H29N5O2S2
• 平均质量: 459.62796
• 单一同位素质量: 459.17626719
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)CC
• InChI: InChI=1S/C22H29N5O2S2/c1-4-16(17-6-5-13-30-17)25-20-18-15(2)19(31-21(18)24-14-23-20)22(28)27-9-7-26(8-10-27)11-12-29-3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,24,25)
• InChIKey: XIXVVVBTNSJZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methyl-N-[1-(2-thienyl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.248325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9150655
• LogD (pH = 7.4): 3.655261
• Log P: 3.6809072
• 摩尔折射率: 127.7583 cm^3
• 极化性: 47.980217 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6