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

• ChemBase编号: 792118
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nc2c(c1NCCN(C)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CN(CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C
• InChI: InChI=1S/C18H24N6O/c1-13(25)24-10-7-14-16(12-24)21-18(15-6-4-5-8-19-15)22-17(14)20-9-11-23(2)3/h4-6,8H,7,9-12H2,1-3H3,(H,20,21,22)
• InChIKey: BGOJNWKJQGHQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.926212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9166045
• LogD (pH = 7.4): -0.17464676
• Log P: 1.1713191
• 摩尔折射率: 109.7322 cm^3
• 极化性: 37.635944 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.87
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5