(2S)-2-amino-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one

• ChemBase编号: 855238
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)[C@@H](N)CO)C2)N1CCC(CC1)O
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O)N
• InChI: InChI=1S/C17H28N6O3/c1-21(2)17-19-14-5-8-23(16(26)13(18)10-24)9-12(14)15(20-17)22-6-3-11(25)4-7-22/h11,13,24-25H,3-10,18H2,1-2H3/t13-/m0/s1
• InChIKey: BXEJJGLMEXLWPM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• IUPAC传统名: (2S)-2-amino-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• 别名: 1-[6-[(2S)-2-amino-3-hydroxypropanoyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.727481
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.273088
• LogD (pH = 7.4): -1.9043398
• Log P: -1.3071462
• 摩尔折射率: 100.5063 cm^3
• 极化性: 37.32852 Å^3
• 极化表面积: 119.05 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: 6
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.02
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 4