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

• ChemBase编号: 616492
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(nc2c(c1NCc1cnccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cccnc1)N(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(24)23-8-6-14-15(11-23)20-17(22(2)3)21-16(14)19-10-13-5-4-7-18-9-13/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: GHCVOOSVUWOTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.510609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.064564444
• LogD (pH = 7.4): 0.6844989
• Log P: 0.7002532
• 摩尔折射率: 95.6612 cm^3
• 极化性: 34.721863 Å^3
• 极化表面积: 74.25 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: 1
• Log P: -0.14
• LOG S: -1.47
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4