2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 400648
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1cc(=O)c(c[nH]1)OC)CC2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C18H20N4O4/c1-26-15-8-19-12(7-14(15)23)18(25)22-5-4-11-13(9-22)20-16(21-17(11)24)6-10-2-3-10/h7-8,10H,2-6,9H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: PZSFVZRCXJTJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.910704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.537297
• LogD (pH = 7.4): -0.54932636
• Log P: -0.5371381
• 摩尔折射率: 96.3069 cm^3
• 极化性: 35.369278 Å^3
• 极化表面积: 100.1 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: 2
• Log P: -0.97
• LOG S: -2.28
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 4