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

• ChemBase编号: 601520
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CN)CC2)N(C)C
• Canonical SMILES: NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C16H20N6O/c1-21(2)16-12-5-7-22(14(23)8-17)10-13(12)19-15(20-16)11-4-3-6-18-9-11/h3-4,6,9H,5,7-8,10,17H2,1-2H3
• InChIKey: UBUZPIYNSZXJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0340734
• LogD (pH = 7.4): -0.28489417
• Log P: 0.5196369
• 摩尔折射率: 99.6796 cm^3
• 极化性: 33.946617 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.84
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3