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

• ChemBase编号: 574108
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCc1ccncc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCc1ccncc1)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-12-8-16-17(13-25)22-19(24(2)3)23-18(16)21-9-4-5-15-6-10-20-11-7-15/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: CVTWDIUCCIAWCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4908809
• LogD (pH = 7.4): 1.4095068
• Log P: 1.433483
• 摩尔折射率: 105.0172 cm^3
• 极化性: 38.325504 Å^3

Provided by Chembridge

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.54