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

• ChemBase编号: 864396
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CN)CC2)N(C)C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-21(2)17-13-8-9-22(15(23)10-18)11-14(13)19-16(20-17)12-6-4-3-5-7-12/h3-7H,8-11,18H2,1-2H3
• InChIKey: NORLLODFPFPGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(aminoacetyl)-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): -0.8127204
• LogD (pH = 7.4): 0.9487056
• Log P: 1.753404
• 摩尔折射率: 101.8365 cm^3
• 极化性: 34.840626 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3