[1-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase编号: 592451
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCCN1C(CO)CCCC1)CCNC2)c1ccncc1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c27-14-16-3-1-2-11-26(16)12-10-23-20-17-6-9-22-13-18(17)24-19(25-20)15-4-7-21-8-5-15/h4-5,7-8,16,22,27H,1-3,6,9-14H2,(H,23,24,25)
• InChIKey: NISKREGXBYGHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• 别名: (1-{2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112638
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.2190437
• LogD (pH = 7.4): -0.6797339
• Log P: 1.2272514
• 摩尔折射率: 118.6428 cm^3
• 极化性: 41.4451 Å^3
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.23
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6