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

• ChemBase编号: 638072
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCCCN)CC2)N(C)C
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-21(2)16-13-9-11-23(15(24)8-6-5-7-10-18)12-14(13)19-17(20-16)22(3)4/h5-12,18H2,1-4H3
• InChIKey: TYGJZEZSZCKAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• 别名: 7-(6-aminohexanoyl)-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2514799
• LogD (pH = 7.4): -1.2987864
• Log P: 1.3193997
• 摩尔折射率: 99.4564 cm^3
• 极化性: 36.75807 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7