1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 624536
• 分子式: C14H24N6
• 平均质量: 276.38056
• 单一同位素质量: 276.2062448
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C14H24N6/c1-19(2)14-17-12-9-16-6-3-11(12)13(18-14)20-7-4-10(15)5-8-20/h10,16H,3-9,15H2,1-2H3
• InChIKey: BDJLMMFZOHMMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• 别名: 4-(4-aminopiperidin-1-yl)-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.915282
• LogD (pH = 7.4): -2.657401
• Log P: 0.42995375
• 摩尔折射率: 83.2562 cm^3
• 极化性: 30.742056 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -0.39
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2