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

• ChemBase编号: 569740
• 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)C(OC)CC)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(OC)CC
• InChI: InChI=1S/C18H27N5O3/c1-4-14(26-3)16(24)23-10-7-13-12(11-23)15(21-18(19-2)20-13)17(25)22-8-5-6-9-22/h14H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: ZULMGRDMGBQULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
• IUPAC传统名: 2-methoxy-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
• 别名: 6-(2-methoxybutanoyl)-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: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4460876
• LogD (pH = 7.4): 0.4461077
• Log P: 0.44610795
• 摩尔折射率: 99.9199 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.33
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5