1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 745731
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CCN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCN(CC1)c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C21H30N6/c1-16(2)15-26-10-3-11-27(13-12-26)21-18-6-9-23-14-19(18)24-20(25-21)17-4-7-22-8-5-17/h4-5,7-8,16,23H,3,6,9-15H2,1-2H3
• InChIKey: VKFFXQUVDZVVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-isobutyl-1,4-diazepan-1-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0988495
• LogD (pH = 7.4): 0.14177443
• Log P: 2.8323884
• 摩尔折射率: 121.4137 cm^3
• 极化性: 42.68355 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.55
• LOG S: -2.19
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4