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

• ChemBase编号: 618379
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)COCCC)NC
• Canonical SMILES: CCCOCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-3-10-26-12-15(24)23-9-6-14-13(11-23)16(21-18(19-2)20-14)17(25)22-7-4-5-8-22/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: XJAAFONYSSCNJE-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]-2-propoxyethan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
• 别名: N-methyl-6-(propoxyacetyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23413132
• LogD (pH = 7.4): 0.23415141
• Log P: 0.23415166
• 摩尔折射率: 100.1746 cm^3
• 极化性: 36.95914 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.49
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6