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

• ChemBase编号: 773939
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCC1CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C16H22N4O2S/c1-10-12-14(17-6-3-7-22-2)19-9-20-16(12)23-13(10)15(21)18-8-11-4-5-11/h9,11H,3-8H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: QKFDVMHRDZIFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8726268
• LogD (pH = 7.4): 1.8741769
• Log P: 1.8741966
• 摩尔折射率: 93.1736 cm^3
• 极化性: 34.53144 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: 2.46
• LOG S: -4.51
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7