N-(3-ethoxypropyl)-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 482359
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(NCC)ncn2
• InChI: InChI=1S/C15H22N4O2S/c1-4-16-13-11-10(3)12(22-15(11)19-9-18-13)14(20)17-7-6-8-21-5-2/h9H,4-8H2,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: RGGLTRVNZDCXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-ethoxypropyl)-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8056538
• LogD (pH = 7.4): 1.8072153
• Log P: 1.8072352
• 摩尔折射率: 90.7288 cm^3
• 极化性: 33.41567 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.55
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4