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

• ChemBase编号: 382934
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)c1nccnc1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1nccnc1
• InChI: InChI=1S/C17H21N7O/c1-18-17-21-13-4-9-24(14-10-19-5-6-20-14)11-12(13)15(22-17)16(25)23-7-2-3-8-23/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,21,22)
• InChIKey: AORKLXNDXYPTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(pyrazin-2-yl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(pyrazin-2-yl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(2-pyrazinyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.06071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35200843
• LogD (pH = 7.4): 0.35227796
• Log P: 0.3522814
• 摩尔折射率: 96.6756 cm^3
• 极化性: 34.694866 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.04
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3