N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 335678
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C22H26N4O4S/c1-14-18-20(23-8-7-15-5-3-4-6-17(15)28-2)25-13-26-22(18)31-19(14)21(27)24-11-16-12-29-9-10-30-16/h3-6,13,16H,7-12H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: MJFZNOYWBFBPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.593366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7288287
• LogD (pH = 7.4): 2.7303696
• Log P: 2.7303894
• 摩尔折射率: 120.9417 cm^3
• 极化性: 45.428783 Å^3
• 极化表面积: 94.6 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: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 7