4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 521713
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1Cc2c(CC1)nccc2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N2CCc3c(C2)cccn3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H22N6O/c23-20(29)14-3-5-15(6-4-14)21-26-19-12-24-10-7-17(19)22(27-21)28-11-8-18-16(13-28)2-1-9-25-18/h1-6,9,24H,7-8,10-13H2,(H2,23,29)
• InChIKey: QLWQPXJSEGHTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39126706
• LogD (pH = 7.4): 1.5239574
• Log P: 2.3190894
• 摩尔折射率: 123.1768 cm^3
• 极化性: 42.431217 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.12
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3