2-(dimethylamino)-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: 599312
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-10-4-5-13-12(8-10)15(22-21-13)17(26)24-7-6-11-14(9-24)19-18(23(2)3)20-16(11)25/h10H,4-9H2,1-3H3,(H,21,22)(H,19,20,25)
• InChIKey: OIGPTFRLHHYOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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: 9.0036955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4325157
• LogD (pH = 7.4): 0.44863683
• Log P: 0.4584927
• 摩尔折射率: 100.0465 cm^3
• 极化性: 36.301598 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2