1,2,2,6,6-pentamethyl-N-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 487421
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC1CC(N(C(C1)(C)C)C)(C)C
• Canonical SMILES: CN1C(C)(C)CC(CC1(C)C)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C22H32N6/c1-21(2)12-15(13-22(3,4)28(21)5)25-19-16-9-11-23-14-18(16)26-20(27-19)17-8-6-7-10-24-17/h6-8,10,15,23H,9,11-14H2,1-5H3,(H,25,26,27)
• InChIKey: PFWNPGNPFOFSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,2,6,6-pentamethyl-N-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1,2,2,6,6-pentamethyl-N-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• 别名: N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.53617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4310877
• LogD (pH = 7.4): -0.4394999
• Log P: 2.6144524
• 摩尔折射率: 125.7123 cm^3
• 极化性: 44.537598 Å^3
• 极化表面积: 65.97 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: 2.24
• LOG S: -2.88
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3