N,N,2-trimethyl-7-(3-propyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 416862
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-5-6-12-9-14(21-20-12)17(24)23-8-7-13-15(10-23)18-11(2)19-16(13)22(3)4/h9H,5-8,10H2,1-4H3,(H,20,21)
• InChIKey: ZJDGBXLGBYEWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(3-propyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(5-propyl-2H-pyrazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.762216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8076055
• LogD (pH = 7.4): 1.9969836
• Log P: 2.0018916
• 摩尔折射率: 95.7449 cm^3
• 极化性: 34.619698 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.93
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4