1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one

• ChemBase编号: 348744
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(ncnc1CN(C(=O)C(Nc1ccc(cc1)OC)(C)C)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCc2c(C1)ncnc2N(C)C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,23-14-6-8-15(27-5)9-7-14)19(26)25-11-10-16-17(12-25)21-13-22-18(16)24(3)4/h6-9,13,23H,10-12H2,1-5H3
• InChIKey: UFBBKQRJAQZURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(4-methoxyphenyl)amino]-2-methylpropan-1-one
• 别名: 7-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.174395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0081182
• LogD (pH = 7.4): 2.032779
• Log P: 2.0331001
• 摩尔折射率: 108.4288 cm^3
• 极化性: 39.97819 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5