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

• ChemBase编号: 847412
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CCCCC)N1CCC(CC1)O
• Canonical SMILES: CCCCCN1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C19H33N5O/c1-4-5-6-10-23-11-9-17-16(14-23)18(21-19(20-17)22(2)3)24-12-7-15(25)8-13-24/h15,25H,4-14H2,1-3H3
• InChIKey: ZATZRBWBZNPKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-pentyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-pentyl-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-pentyl-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): 0.22486587
• LogD (pH = 7.4): 2.0885801
• Log P: 2.6367028
• 摩尔折射率: 105.3124 cm^3
• 极化性: 39.04173 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.36
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6