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

• ChemBase编号: 862435
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c(nc2c(c1NCc1ccc(Cl)cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: Clc1ccc(cc1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H22ClN5O/c1-12(25)24-9-8-15-16(11-24)21-18(23(2)3)22-17(15)20-10-13-4-6-14(19)7-5-13/h4-7H,8-11H2,1-3H3,(H,20,21,22)
• InChIKey: IQMCVPPNGNEDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4-chlorophenyl)methyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(4-chlorophenyl)methyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-(4-chlorobenzyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.61003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9583102
• LogD (pH = 7.4): 2.5072129
• Log P: 2.5219703
• 摩尔折射率: 102.6229 cm^3
• 极化性: 37.491497 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4