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

• ChemBase编号: 386778
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)c1cscc1)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1ccsc1
• InChI: InChI=1S/C18H21N5O2S/c1-19-18-20-14-4-8-23(16(24)12-5-9-26-11-12)10-13(14)15(21-18)17(25)22-6-2-3-7-22/h5,9,11H,2-4,6-8,10H2,1H3,(H,19,20,21)
• InChIKey: WOMZOSYETGAPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1635389
• LogD (pH = 7.4): 1.163559
• Log P: 1.1635592
• 摩尔折射率: 102.2249 cm^3
• 极化性: 36.95631 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.45
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3