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

• ChemBase编号: 419058
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c12c(=O)[nH]c(nc1CNCC2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O/c1-18-6-3-10(4-7-18)8-13-16-12-9-15-5-2-11(12)14(19)17-13/h10,15H,2-9H2,1H3,(H,16,17,19)
• InChIKey: YSTKUWWWIMAWBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.508197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.3389115
• LogD (pH = 7.4): -3.102631
• Log P: -1.0655633
• 摩尔折射率: 76.0715 cm^3
• 极化性: 29.076292 Å^3
• 极化表面积: 56.73 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: 2
• Log P: 1.11
• LOG S: -2.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2