2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 673898
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: [nH]1c(=O)c2c(nc1NCC1(CCN(CC1)C)c1ccccc1)CNCC2
• Canonical SMILES: CN1CCC(CC1)(CNc1nc2CNCCc2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-25-11-8-20(9-12-25,15-5-3-2-4-6-15)14-22-19-23-17-13-21-10-7-16(17)18(26)24-19/h2-6,21H,7-14H2,1H3,(H2,22,23,24,26)
• InChIKey: HZLFJWRACBKOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(1-methyl-4-phenyl-4-piperidinyl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.889755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0245256
• LogD (pH = 7.4): -1.7943177
• Log P: 0.19702825
• 摩尔折射率: 104.1057 cm^3
• 极化性: 39.7292 Å^3
• 极化表面积: 68.76 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: 3
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4