N-[(3-methoxyphenyl)methyl]-5-methyl-6-(4-methyl-1,4-diazepane-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 498223
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H27N5O2S/c1-15-18-20(23-13-16-6-4-7-17(12-16)29-3)24-14-25-21(18)30-19(15)22(28)27-9-5-8-26(2)10-11-27/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,23,24,25)
• InChIKey: JVOMMGXTUZNXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-5-methyl-6-(4-methyl-1,4-diazepane-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-5-methyl-6-(4-methyl-1,4-diazepane-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(3-methoxybenzyl)-5-methyl-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0221479
• LogD (pH = 7.4): 2.5435305
• Log P: 2.7781923
• 摩尔折射率: 122.2107 cm^3
• 极化性: 45.605015 Å^3
• 极化表面积: 70.59 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: 2.72
• LOG S: -4.03
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4