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

• ChemBase编号: 861970
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCc1c(ccc(c1)C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-13-6-7-14(2)16(10-13)11-21-19-17-8-9-25(15(3)26)12-18(17)22-20(23-19)24(4)5/h6-7,10H,8-9,11-12H2,1-5H3,(H,21,22,23)
• InChIKey: FMGFWDBLFVFTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(2,5-dimethylphenyl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(2,5-dimethylphenyl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(2,5-dimethylbenzyl)-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: 18.592295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3811743
• LogD (pH = 7.4): 2.9300141
• Log P: 2.9447684
• 摩尔折射率: 107.9005 cm^3
• 极化性: 39.13905 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: 3.8
• LOG S: -5.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4