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

• ChemBase编号: 580381
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(c2c(nc1N(C)C)CCN(c1cc(ncn1)N)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1ncnc(c1)N)N(C)C
• InChI: InChI=1S/C18H26N8O/c1-24(2)18-22-14-5-8-26(16-9-15(19)20-11-21-16)10-13(14)17(23-18)25-6-3-12(27)4-7-25/h9,11-12,27H,3-8,10H2,1-2H3,(H2,19,20,21)
• InChIKey: KFNYATPNUJIASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(6-aminopyrimidin-4-yl)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(6-aminopyrimidin-4-yl)-2-(dimethylamino)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(6-amino-4-pyrimidinyl)-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.7329319
• LogD (pH = 7.4): 0.8348828
• Log P: 1.1958339
• 摩尔折射率: 109.328 cm^3
• 极化性: 38.42255 Å^3
• 极化表面积: 107.53 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: 2
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3