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

• ChemBase编号: 424849
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)c1nnc(cc1)C)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H23N7O/c1-12-5-6-15(23-22-12)25-10-7-14-13(11-25)16(21-18(19-2)20-14)17(26)24-8-3-4-9-24/h5-6H,3-4,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: IYJSKBPNOODILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(6-methylpyridazin-3-yl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(6-methylpyridazin-3-yl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(6-methylpyridazin-3-yl)-4-(pyrrolidin-1-ylcarbonyl)-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): 0.6908209
• LogD (pH = 7.4): 0.72115344
• Log P: 0.72155404
• 摩尔折射率: 103.2873 cm^3
• 极化性: 36.461708 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: -1.19
• LOG S: -2.07
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3