7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 740086
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C19H24N4O3/c1-2-16-13(10-22-6-3-4-7-22)9-17(26-16)19(25)23-8-5-14-15(11-23)20-12-21-18(14)24/h9,12H,2-8,10-11H2,1H3,(H,20,21,24)
• InChIKey: LILWGBYFUXSHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.389892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1404572
• LogD (pH = 7.4): -0.37144774
• Log P: 0.24945042
• 摩尔折射率: 99.6643 cm^3
• 极化性: 36.806488 Å^3
• 极化表面积: 78.15 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4