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

• ChemBase编号: 858638
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CCOC)NC
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-18-17-19-13-5-9-22(14(23)6-10-25-2)11-12(13)15(20-17)16(24)21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,19,20)
• InChIKey: DWLZMOVBCAUCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-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: 3-methoxy-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• 别名: 6-(3-methoxypropanoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40818632
• LogD (pH = 7.4): -0.4081662
• Log P: -0.40816596
• 摩尔折射率: 95.6014 cm^3
• 极化性: 35.12827 Å^3
• 极化表面积: 87.66 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: -1.72
• LOG S: -1.57
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5