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

• ChemBase编号: 426698
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(nc(nc1CN(C(=O)[C@H](Cc1c[nH]c3c1cccc3)N)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C21H26N6O/c1-13-24-19-12-27(9-8-16(19)20(25-13)26(2)3)21(28)17(22)10-14-11-23-18-7-5-4-6-15(14)18/h4-7,11,17,23H,8-10,12,22H2,1-3H3/t17-/m0/s1
• InChIKey: IIZOVDFHFWCZRY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N,2-trimethyl-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): -0.37391603
• LogD (pH = 7.4): 1.5430295
• Log P: 2.2041154
• 摩尔折射率: 111.2492 cm^3
• 极化性: 42.9733 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: 1.74
• LOG S: -3.44
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4