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

• ChemBase编号: 451751
• 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(nc1CCN(C2)C(=O)CCCC)NC
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-3-4-7-15(24)23-11-8-14-13(12-23)16(21-18(19-2)20-14)17(25)22-9-5-6-10-22/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: PZWXIUYPLGCCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pentan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pentan-1-one
• 别名: N-methyl-6-pentanoyl-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): 1.1185956
• LogD (pH = 7.4): 1.1186157
• Log P: 1.118616
• 摩尔折射率: 98.2775 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5