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

• ChemBase编号: 526434
• 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)c1[nH]nc(c1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-6-7-12-10-14(22-21-12)17(26)25-9-8-13-15(11-25)19-18(24(4)5)20-16(13)23(2)3/h10H,6-9,11H2,1-5H3,(H,21,22)
• InChIKey: GYRYOSLLXMFOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 9.762264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6367494
• LogD (pH = 7.4): 2.1677475
• Log P: 2.1835525
• 摩尔折射率: 105.4951 cm^3
• 极化性: 37.681473 Å^3
• 极化表面积: 81.25 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: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5