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

• ChemBase编号: 647386
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCCOc1ccccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCOc1ccccc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-14(25)24-11-9-16-17(13-24)21-19(23(2)3)22-18(16)20-10-12-26-15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3,(H,20,21,22)
• InChIKey: IRXWUMWZARHCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.781418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2609006
• LogD (pH = 7.4): 1.8221215
• Log P: 1.8375021
• 摩尔折射率: 103.7577 cm^3
• 极化性: 38.140545 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6