1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 336384
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-15(28)27-11-9-18-20(14-27)25-22(19-8-3-4-10-23-19)26-21(18)24-13-16-6-5-7-17(12-16)29-2/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: OTPMVSNZGJBPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-(3-methoxybenzyl)-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.989122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6987407
• LogD (pH = 7.4): 2.70019
• Log P: 2.7002084
• 摩尔折射率: 122.7889 cm^3
• 极化性: 42.693512 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5