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

• ChemBase编号: 594186
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C17H20N4O3S/c1-11-13-15(19-9-12-5-3-8-24-12)20-10-21-17(13)25-14(11)16(22)18-6-4-7-23-2/h3,5,8,10H,4,6-7,9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: AKRNOLDKKMCJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8769596
• LogD (pH = 7.4): 1.8783216
• Log P: 1.8783392
• 摩尔折射率: 98.2351 cm^3
• 极化性: 36.217163 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.52
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7