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

• ChemBase编号: 555074
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c12c(nc(nc1CN(C(=O)C(c1cc(Cl)ccc1)O)CC2)C)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)O
• InChI: InChI=1S/C18H21ClN4O2/c1-11-20-15-10-23(8-7-14(15)17(21-11)22(2)3)18(25)16(24)12-5-4-6-13(19)9-12/h4-6,9,16,24H,7-8,10H2,1-3H3
• InChIKey: CQBOUZPSTRICEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• 别名: 1-(3-chlorophenyl)-2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.36647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2873948
• LogD (pH = 7.4): 2.4787629
• Log P: 2.4818494
• 摩尔折射率: 98.555 cm^3
• 极化性: 36.908485 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3