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

• ChemBase编号: 855074
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(oc(nn1)CCC)N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC
• Canonical SMILES: CCCc1nnc(o1)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-3-6-14-22-23-18(27-14)25-10-7-13-12(11-25)15(21-17(19-2)20-13)16(26)24-8-4-5-9-24/h3-11H2,1-2H3,(H,19,20,21)
• InChIKey: CSPQAHGWDHZZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.060526
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1268568
• LogD (pH = 7.4): 1.1270256
• Log P: 1.1270278
• 摩尔折射率: 104.7434 cm^3
• 极化性: 37.090046 Å^3
• 极化表面积: 100.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.3
• 极化表面积: 100.28 Å^2