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

• ChemBase编号: 702864
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(ncnc1CN(C(=O)[C@@H](Cc1c[nH]c3c1cccc3)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C20H24N6O/c1-25(2)19-15-7-8-26(11-18(15)23-12-24-19)20(27)16(21)9-13-10-22-17-6-4-3-5-14(13)17/h3-6,10,12,16,22H,7-9,11,21H2,1-2H3/t16-/m1/s1
• InChIKey: BGYSGIGTFKYRJU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 7-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9311428
• LogD (pH = 7.4): 0.7838227
• Log P: 1.441611
• 摩尔折射率: 106.6248 cm^3
• 极化性: 41.206936 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4