6-(5-methoxypyrimidin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 685710
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1ncc(cn1)OC)C2)NC
• Canonical SMILES: COc1cnc(nc1)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-19-17-22-14-5-8-25(18-20-9-12(27-2)10-21-18)11-13(14)15(23-17)16(26)24-6-3-4-7-24/h9-10H,3-8,11H2,1-2H3,(H,19,22,23)
• InChIKey: HCEXRAKDDGQODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methoxypyrimidin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(5-methoxypyrimidin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(5-methoxy-2-pyrimidinyl)-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: 16.060574
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7902088
• LogD (pH = 7.4): 0.790766
• Log P: 0.79077315
• 摩尔折射率: 103.7494 cm^3
• 极化性: 37.243835 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.26
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4