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

• ChemBase编号: 846118
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H](N)CSCC)CC2)N(C)C
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)N
• InChI: InChI=1S/C20H27N5OS/c1-4-27-13-16(21)20(26)25-11-10-15-17(12-25)22-18(23-19(15)24(2)3)14-8-6-5-7-9-14/h5-9,16H,4,10-13,21H2,1-3H3/t16-/m0/s1
• InChIKey: MQRZTKCTDSKMDS-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40540785
• LogD (pH = 7.4): 2.1687074
• Log P: 2.9089184
• 摩尔折射率: 123.5055 cm^3
• 极化性: 43.430103 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.64
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6