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

• ChemBase编号: 837146
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(CC(C)C)O)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C19H29N5O3/c1-12(2)10-15(25)17(26)24-9-6-14-13(11-24)16(22-19(20-3)21-14)18(27)23-7-4-5-8-23/h12,15,25H,4-11H2,1-3H3,(H,20,21,22)
• InChIKey: MIFYCEMHMXYJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-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: 2-hydroxy-4-methyl-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]pentan-1-one
• 别名: 4-methyl-1-[2-(methylamino)-4-(1-pyrrolidinylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.161653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5345489
• LogD (pH = 7.4): 0.5345682
• Log P: 0.5345692
• 摩尔折射率: 104.3183 cm^3
• 极化性: 38.721207 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.71
• LOG S: -2.64
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5