1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 574135
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCc1nc([nH]n1)C)CC2)N(C)C
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-11-18-14(22-21-11)6-7-15(26)25-9-8-12-13(10-25)19-17(24(4)5)20-16(12)23(2)3/h6-10H2,1-5H3,(H,18,21,22)
• InChIKey: PZEBJZBGCLQNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.131522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8868365
• LogD (pH = 7.4): 1.4117862
• Log P: 1.4335232
• 摩尔折射率: 103.6745 cm^3
• 极化性: 37.029743 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.66
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5