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

• ChemBase编号: 853320
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(nc2c(c1NCC1(OCCC1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1(C)CCCO1)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(23)22-8-6-13-14(10-22)19-16(21(3)4)20-15(13)18-11-17(2)7-5-9-24-17/h5-11H2,1-4H3,(H,18,19,20)
• InChIKey: ULLXXGSJRIXKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.442417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3195102
• LogD (pH = 7.4): 0.8774078
• Log P: 0.8926182
• 摩尔折射率: 96.0984 cm^3
• 极化性: 35.2173 Å^3
• 极化表面积: 70.59 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: 1.72
• LOG S: -3.1
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4