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

• ChemBase编号: 608929
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-13(26)25-11-7-15-17(12-25)22-18(16-4-2-3-8-21-16)23-19(15)24-9-5-14(20)6-10-24/h2-4,8,14H,5-7,9-12,20H2,1H3
• InChIKey: SHLHNDJSFDNTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-aminopiperidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-aminopiperidin-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 1-(7-acetyl-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: 1
• LogD (pH = 5.5): -2.1429806
• LogD (pH = 7.4): -1.4784162
• Log P: 1.0505496
• 摩尔折射率: 111.3297 cm^3
• 极化性: 38.748596 Å^3
• 极化表面积: 88.24 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: 1
• Log P: -0.22
• LOG S: -2.89
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2