2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 489075
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(C)(C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H27N5O2/c1-18(2,3)16(25)23-10-7-13-12(11-23)14(21-17(19-4)20-13)15(24)22-8-5-6-9-22/h5-11H2,1-4H3,(H,19,20,21)
• InChIKey: IUTYACJIVBOAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• 别名: 6-(2,2-dimethylpropanoyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3284585
• LogD (pH = 7.4): 1.328479
• Log P: 1.3284793
• 摩尔折射率: 98.151 cm^3
• 极化性: 36.23548 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.6
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3