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

• ChemBase编号: 704678
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(CC1(O)CNCCC1)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)CC1(O)CCCNC1
• InChI: InChI=1S/C17H26N4O2/c22-16-13-4-7-21(11-17(23)5-1-6-18-10-17)9-14(13)19-15(20-16)8-12-2-3-12/h12,18,23H,1-11H2,(H,19,20,22)
• InChIKey: VZXQWSBXNGPUMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.424733
• LogD (pH = 7.4): -2.7035615
• Log P: -1.1957976
• 摩尔折射率: 89.1566 cm^3
• 极化性: 34.499588 Å^3
• 极化表面积: 76.96 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: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4