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

• ChemBase编号: 778025
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1n(ncc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-6-10-25-15(7-9-19-25)17(26)24-11-8-13-14(12-24)20-18(23(4)5)21-16(13)22(2)3/h7,9H,6,8,10-12H2,1-5H3
• InChIKey: UVWQRHIPWGLMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-(1-propyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-(2-propylpyrazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3634114
• LogD (pH = 7.4): 1.8961165
• Log P: 1.9100842
• 摩尔折射率: 116.1643 cm^3
• 极化性: 37.681175 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5