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

• ChemBase编号: 495069
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@H]([C@H](O)C)N)CC2)N(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)N)O
• InChI: InChI=1S/C18H24N6O2/c1-11(25)15(19)18(26)24-8-6-13-14(10-24)21-16(22-17(13)23(2)3)12-5-4-7-20-9-12/h4-5,7,9,11,15,25H,6,8,10,19H2,1-3H3/t11-,15+/m1/s1
• InChIKey: JKEKKMJAPLKEMC-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705599
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9611644
• LogD (pH = 7.4): -0.21683687
• Log P: 0.41289812
• 摩尔折射率: 110.136 cm^3
• 极化性: 38.255318 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: 0.43
• LOG S: -2.17
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 4