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

• ChemBase编号: 456933
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)N
• InChI: InChI=1S/C20H28N6O2/c1-24(2)18-15-9-10-26(12-17(15)22-20(23-18)25(3)4)19(28)16(21)11-13-5-7-14(27)8-6-13/h5-8,16,27H,9-12,21H2,1-4H3/t16-/m0/s1
• InChIKey: LWJJGPKBRNVUPD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{(2S)-2-amino-3-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.518491
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1304177
• LogD (pH = 7.4): 1.0924733
• Log P: 1.6656941
• 摩尔折射率: 111.8938 cm^3
• 极化性: 41.433876 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5