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

• ChemBase编号: 619568
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(c(sc1ncnc2NC1CC1)C(=O)NCC1CC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)NCC1CC1
• InChI: InChI=1S/C15H18N4OS/c1-8-11-13(19-10-4-5-10)17-7-18-15(11)21-12(8)14(20)16-6-9-2-3-9/h7,9-10H,2-6H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: GWYNQWVYEXMDCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6260395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3252995
• LogD (pH = 7.4): 2.3267584
• Log P: 2.326777
• 摩尔折射率: 84.4759 cm^3
• 极化性: 31.258419 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.61
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5