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

• ChemBase编号: 659442
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1nc(no1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-11-19-14(26-22-11)10-23-8-5-13-12(9-23)15(21-17(18-2)20-13)16(25)24-6-3-4-7-24/h3-10H2,1-2H3,(H,18,20,21)
• InChIKey: UQRHSEQQZVKLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061823
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.323951
• LogD (pH = 7.4): 0.4564201
• Log P: 0.4583996
• 摩尔折射率: 99.3575 cm^3
• 极化性: 35.629612 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.9
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4