2-(dimethylamino)-7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 623047
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-6-24-15(9-13(21-24)11(2)3)17(26)23-8-7-12-14(10-23)19-18(22(4)5)20-16(12)25/h9,11H,6-8,10H2,1-5H3,(H,19,20,25)
• InChIKey: NLHIWEXBBPXVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6755079
• LogD (pH = 7.4): 0.6908983
• Log P: 0.7006797
• 摩尔折射率: 112.197 cm^3
• 极化性: 37.014942 Å^3
• 极化表面积: 82.83 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: -0.08
• LOG S: -3.06
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4