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

• ChemBase编号: 691100
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H29N5O2S/c1-3-6-24-7-9-25(10-8-24)20(26)17-14(2)16-18(22-13-23-19(16)28-17)21-12-15-5-4-11-27-15/h13,15H,3-12H2,1-2H3,(H,21,22,23)
• InChIKey: VHXJETCIGKGQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-2-ylmethyl)-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(4-propyl-1-piperazinyl)carbonyl]-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): 1.1370682
• LogD (pH = 7.4): 2.3535254
• Log P: 2.44935
• 摩尔折射率: 113.7968 cm^3
• 极化性: 42.682896 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: 3.21
• LOG S: -3.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4