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

• ChemBase编号: 697347
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCN1CCOCC1)N(C)C
• InChI: InChI=1S/C17H28N6O2/c1-13(24)23-6-4-14-15(12-23)19-17(21(2)3)20-16(14)18-5-7-22-8-10-25-11-9-22/h4-12H2,1-3H3,(H,18,19,20)
• InChIKey: MXLNYQZFYFXUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(morpholin-4-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-(morpholin-4-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-morpholin-4-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.586592
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1795808
• LogD (pH = 7.4): -0.049138717
• Log P: -0.006403434
• 摩尔折射率: 100.2991 cm^3
• 极化性: 36.74664 Å^3
• 极化表面积: 73.83 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: 0.8
• LOG S: -2.42
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5