4-{4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 505443
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CCC(CC1)(CO)C
• Canonical SMILES: OCC1(C)CCN(CC1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H27N5O2/c1-21(13-27)7-10-26(11-8-21)20-16-6-9-23-12-17(16)24-19(25-20)15-4-2-14(3-5-15)18(22)28/h2-5,23,27H,6-13H2,1H3,(H2,22,28)
• InChIKey: XFSUVUNCTKJZDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965686
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.62581295
• LogD (pH = 7.4): 1.1294754
• Log P: 1.9233255
• 摩尔折射率: 120.9297 cm^3
• 极化性: 41.80277 Å^3
• 极化表面积: 104.37 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: 0.46
• LOG S: -2.37
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4