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

• ChemBase编号: 460278
• 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(c1nc(ccn1)N)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1nccc(n1)N)N(C)C
• InChI: InChI=1S/C18H26N8O/c1-24(2)18-21-14-6-10-26(17-20-7-3-15(19)22-17)11-13(14)16(23-18)25-8-4-12(27)5-9-25/h3,7,12,27H,4-6,8-11H2,1-2H3,(H2,19,20,22)
• InChIKey: DPTCKZGLQGELIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-aminopyrimidin-2-yl)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(4-aminopyrimidin-2-yl)-2-(dimethylamino)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(4-amino-2-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): -1.3809167
• LogD (pH = 7.4): 0.94888633
• Log P: 1.2801625
• 摩尔折射率: 108.9605 cm^3
• 极化性: 38.426685 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: 1.93
• LOG S: -3.55
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3