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

• ChemBase编号: 574720
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1ccccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)21-22-19-10-11-25(14-16-6-4-3-5-7-16)15-18(19)20(23-21)26-12-8-17(27)9-13-26/h3-7,17,27H,8-15H2,1-2H3
• InChIKey: BLCBEMZYCWQUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-benzyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-benzyl-2-(dimethylamino)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-benzyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8161753
• LogD (pH = 7.4): 2.397696
• Log P: 2.592708
• 摩尔折射率: 111.4504 cm^3
• 极化性: 41.268032 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4