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

• ChemBase编号: 620714
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H](N)CO)CC2)N(C)C
• Canonical SMILES: OC[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N
• InChI: InChI=1S/C17H22N6O2/c1-22(2)16-12-5-8-23(17(25)13(18)10-24)9-14(12)20-15(21-16)11-3-6-19-7-4-11/h3-4,6-7,13,24H,5,8-10,18H2,1-2H3/t13-/m1/s1
• InChIKey: QVLHXDVHKGRHDX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one
• 别名: (2R)-2-amino-3-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 14.917661
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3141308
• LogD (pH = 7.4): -0.5729138
• Log P: 0.0024036334
• 摩尔折射率: 105.7172 cm^3
• 极化性: 36.415012 Å^3
• 极化表面积: 108.47 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: 2
• Log P: -0.11
• LOG S: -2.91
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 4