2-(cyclopropylmethyl)-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 575250
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1Cc3c(OCC1)cccc3)CC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C22H25N3O3/c26-21-17-7-9-25(13-18(17)23-20(24-21)11-14-5-6-14)22(27)16-8-10-28-19-4-2-1-3-15(19)12-16/h1-4,14,16H,5-13H2,(H,23,24,26)
• InChIKey: VQEYJNCPQXKUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6627407
• LogD (pH = 7.4): 1.6566088
• Log P: 1.6628256
• 摩尔折射率: 105.9393 cm^3
• 极化性: 40.465267 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3