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

• ChemBase编号: 558342
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H](N)CCCCO)CC2)N(C)C
• Canonical SMILES: OCCCC[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N
• InChI: InChI=1S/C20H28N6O2/c1-25(2)19-15-8-11-26(20(28)16(21)5-3-4-12-27)13-17(15)23-18(24-19)14-6-9-22-10-7-14/h6-7,9-10,16,27H,3-5,8,11-13,21H2,1-2H3/t16-/m0/s1
• InChIKey: CLFAXEJDZGZTAT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-6-hydroxyhexan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-6-hydroxyhexan-1-one
• 别名: (5S)-5-amino-6-[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-6-oxohexan-1-ol

理论计算性质

JChem

• Acid pKa: 16.8439
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8063153
• LogD (pH = 7.4): -0.09717044
• Log P: 0.97124195
• 摩尔折射率: 119.8282 cm^3
• 极化性: 41.932774 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.15
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7