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

• ChemBase编号: 827901
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C17H22N6/c18-12-5-9-23(10-6-12)17-13-4-8-19-11-15(13)21-16(22-17)14-3-1-2-7-20-14/h1-3,7,12,19H,4-6,8-11,18H2
• InChIKey: KQGONIAGMMVRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3898225
• LogD (pH = 7.4): -1.9718162
• Log P: 1.329517
• 摩尔折射率: 101.7638 cm^3
• 极化性: 35.31396 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -0.09
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2