2-(4-chloro-2-methylphenoxy)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 516634
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1c(cc(cc1)Cl)C)C)CC2)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-12-9-14(20)5-6-17(12)26-13(2)19(25)24-8-7-15-16(10-24)21-11-22-18(15)23(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3
• InChIKey: ZNHHNUMGIIXDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.228928
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2241666
• LogD (pH = 7.4): 3.2447531
• Log P: 3.2450223
• 摩尔折射率: 103.3677 cm^3
• 极化性: 38.799824 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4