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

• ChemBase编号: 334326
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCC)ncn2
• InChI: InChI=1S/C14H20N4O2S/c1-4-15-12-10-9(2)11(21-14(10)18-8-17-12)13(19)16-6-5-7-20-3/h8H,4-7H2,1-3H3,(H,16,19)(H,15,17,18)
• InChIKey: FFDXIXPSJPNXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylamino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(ethylamino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(ethylamino)-N-(3-methoxypropyl)-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): 1.4488459
• LogD (pH = 7.4): 1.4504074
• Log P: 1.4504273
• 摩尔折射率: 85.9802 cm^3
• 极化性: 31.581871 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.94
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4