3-[(1-methylpiperidin-4-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 677012
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(=O)c2c(nc1)ccnc2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C14H18N4O/c1-17-6-3-11(4-7-17)9-18-10-16-13-2-5-15-8-12(13)14(18)19/h2,5,8,10-11H,3-4,6-7,9H2,1H3
• InChIKey: OETJLMHGBFIEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.12

JChem

• 摩尔折射率: 75.9083 cm^3
• 极化性: 27.775152 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1052299
• LogD (pH = 7.4): -1.6676142
• Log P: 0.21815231