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

• ChemBase编号: 829766
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2)N1CCCC1
• InChI: InChI=1S/C21H22N4O3S/c1-13-17-19(22-10-14-11-27-15-6-2-3-7-16(15)28-14)23-12-24-20(17)29-18(13)21(26)25-8-4-5-9-25/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,22,23,24)
• InChIKey: TXFRCEUJEXFZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.35101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0832615
• LogD (pH = 7.4): 3.0847106
• Log P: 3.0847292
• 摩尔折射率: 112.477 cm^3
• 极化性: 42.21632 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.26
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4