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

• ChemBase编号: 740742
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(C)CC2)N(C)C
• InChI: InChI=1S/C15H25N5O/c1-18(2)15-16-13-6-7-19(3)10-12(13)14(17-15)20-8-4-11(21)5-9-20/h11,21H,4-10H2,1-3H3
• InChIKey: CNOZWNDETYUCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-methyl-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78747916
• LogD (pH = 7.4): 0.7135233
• Log P: 0.868235
• 摩尔折射率: 86.8378 cm^3
• 极化性: 31.682028 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 0.96
• LOG S: -1.14
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2