2-{4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 467178
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H22N8O2/c17-2-4-24-10-14(20-21-24)16(25)23-3-1-12-13(9-23)18-11-19-15(12)22-5-7-26-8-6-22/h10-11H,1-9,17H2
• InChIKey: UUZAPFCEKACYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: (2-{4-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.7034028
• LogD (pH = 7.4): -2.859054
• Log P: -0.6865869
• 摩尔折射率: 107.6489 cm^3
• 极化性: 35.39194 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -3.46
• LOG S: -0.17
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4