7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 433969
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1nnn(c1)CCN)CC2)N(C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C16H25N9O/c1-22(2)14-11-5-7-24(9-12(11)18-16(19-14)23(3)4)15(26)13-10-25(8-6-17)21-20-13/h10H,5-9,17H2,1-4H3
• InChIKey: LFAQDMDLAMIPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.227909
• LogD (pH = 7.4): -1.8674753
• Log P: 0.3187434
• 摩尔折射率: 112.949 cm^3
• 极化性: 36.532215 Å^3
• 极化表面积: 109.3 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.2
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 5