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

• ChemBase编号: 748240
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C25H31N5O3S/c1-17-21-23(26-14-20-7-4-12-33-20)27-16-28-24(21)34-22(17)25(31)30-10-8-29(9-11-30)15-18-5-3-6-19(13-18)32-2/h3,5-6,13,16,20H,4,7-12,14-15H2,1-2H3,(H,26,27,28)
• InChIKey: BQJZJPKKYYERLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(3-methoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4968052
• LogD (pH = 7.4): 3.1188152
• Log P: 3.1368217
• 摩尔折射率: 135.6 cm^3
• 极化性: 51.102955 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.47
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6