N,N,2-trimethyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 529017
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H19N5OS/c1-10-18-14-9-22(6-4-11(14)16(19-10)21(2)3)17(23)13-8-15-12(20-13)5-7-24-15/h5,7-8,20H,4,6,9H2,1-3H3
• InChIKey: UDXBHYPWNCISPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.803516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2082922
• LogD (pH = 7.4): 2.397897
• Log P: 2.4024441
• 摩尔折射率: 96.2145 cm^3
• 极化性: 36.198895 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2