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

• ChemBase编号: 598745
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCCCCN)CC2)N(C)C
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-25(2)20-16-9-13-26(18(27)6-4-3-5-10-21)14-17(16)23-19(24-20)15-7-11-22-12-8-15/h7-8,11-12H,3-6,9-10,13-14,21H2,1-2H3
• InChIKey: YRVSCGSXJJFSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• 别名: 7-(6-aminohexanoyl)-N,N-dimethyl-2-(4-pyridinyl)-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): -1.4015809
• LogD (pH = 7.4): -0.8378593
• Log P: 1.8251952
• 摩尔折射率: 118.336 cm^3
• 极化性: 41.31158 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7