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

• ChemBase编号: 316668
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-13(26)24-7-5-15-17(12-24)22-18(16-4-2-3-6-21-16)23-19(15)25-8-9-27-14(10-20)11-25/h2-4,6,14H,5,7-12,20H2,1H3
• InChIKey: IRYDCGUSMXVYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(aminomethyl)morpholin-4-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-[2-(aminomethyl)morpholin-4-yl]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 1-[4-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.277361
• LogD (pH = 7.4): -0.9033729
• Log P: 0.7853729
• 摩尔折射率: 112.6424 cm^3
• 极化性: 39.447876 Å^3
• 极化表面积: 97.47 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 3