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

• ChemBase编号: 578177
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(nc2c(c1NCCC1OCCCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC1CCCCO1)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(24)23-10-8-15-16(12-23)20-18(22(2)3)21-17(15)19-9-7-14-6-4-5-11-25-14/h14H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: AKAPRWBVNICRAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.87973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52579325
• LogD (pH = 7.4): 1.1004843
• Log P: 1.1165699
• 摩尔折射率: 100.9266 cm^3
• 极化性: 37.05324 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5