(2S)-2-amino-4-methyl-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentan-1-one

• ChemBase编号: 566587
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@H](CC(C)C)N)CC2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)N)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)9-14(18)17(23)22-4-3-13-15(10-22)19-11-20-16(13)21-5-7-24-8-6-21/h11-12,14H,3-10,18H2,1-2H3/t14-/m0/s1
• InChIKey: VNMBKTMSNHBUKR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-methyl-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentan-1-one
• IUPAC传统名: (2S)-2-amino-4-methyl-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentan-1-one
• 别名: ((1S)-3-methyl-1-{[4-(4-morpholinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}butyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9698005
• LogD (pH = 7.4): -0.33788466
• Log P: 0.72213244
• 摩尔折射率: 93.6674 cm^3
• 极化性: 35.594994 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.01
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4