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

• ChemBase编号: 314919
• 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(c1c(nccn1)OC)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1nccnc1OC
• InChI: InChI=1S/C18H23N7O2/c1-19-18-22-13-5-10-25(15-16(27-2)21-7-6-20-15)11-12(13)14(23-18)17(26)24-8-3-4-9-24/h6-7H,3-5,8-11H2,1-2H3,(H,19,22,23)
• InChIKey: BHBZDJAVNBWVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxypyrazin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(3-methoxypyrazin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(3-methoxy-2-pyrazinyl)-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: 16.060707
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7888489
• LogD (pH = 7.4): 0.7890649
• Log P: 0.7890677
• 摩尔折射率: 103.4523 cm^3
• 极化性: 37.24465 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: 0.03
• LOG S: -3.23
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4