2-methyl-7-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 349065
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H21N5O2/c1-9-3-4-13-12(7-9)15(21-20-13)17(24)22-6-5-11-14(8-22)18-10(2)19-16(11)23/h9H,3-8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: FVPGVVXAQILRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19510756
• LogD (pH = 7.4): 0.18947613
• Log P: 0.19528608
• 摩尔折射率: 91.1784 cm^3
• 极化性: 33.31607 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.0
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 1