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

• ChemBase编号: 795016
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC1CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C15H20N4O2S/c1-9-11-13(16-6-3-7-21-2)17-8-18-15(11)22-12(9)14(20)19-10-4-5-10/h8,10H,3-7H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: MSQBLWLACCLMTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5576167
• LogD (pH = 7.4): 1.5591642
• Log P: 1.559184
• 摩尔折射率: 88.4428 cm^3
• 极化性: 32.69784 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: 1.84
• LOG S: -4.28
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6