7-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 765663
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c3c(nc(c1)C1CC1)onc3C)CC2
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O3/c1-9-16-13(7-14(11-3-4-11)22-18(16)27-23-9)19(26)24-6-5-12-15(8-24)20-10(2)21-17(12)25/h7,11H,3-6,8H2,1-2H3,(H,20,21,25)
• InChIKey: FFSNIKCBVNJILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06641622
• LogD (pH = 7.4): -0.07208557
• Log P: -0.06633882
• 摩尔折射率: 98.1541 cm^3
• 极化性: 36.62234 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 2