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

• ChemBase编号: 338979
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc2c(c1)CC(CC2)CCC)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: CCCC1CCc2c(C1)cc(s2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C19H23N3O2S/c1-2-3-12-4-5-16-13(8-12)9-17(25-16)19(24)22-7-6-14-15(10-22)20-11-21-18(14)23/h9,11-12H,2-8,10H2,1H3,(H,20,21,23)
• InChIKey: IXHVVOKOAOABHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-propyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9828832
• LogD (pH = 7.4): 2.9787993
• Log P: 2.9829445
• 摩尔折射率: 99.5768 cm^3
• 极化性: 36.986034 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3