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

• ChemBase编号: 663390
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CNC)CC2)N(C)C
• Canonical SMILES: CNCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H22N6O/c1-18-10-15(24)23-9-6-13-14(11-23)20-16(21-17(13)22(2)3)12-4-7-19-8-5-12/h4-5,7-8,18H,6,9-11H2,1-3H3
• InChIKey: REDBPBURGJNOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)ethanone
• 别名: N,N-dimethyl-7-[(methylamino)acetyl]-2-pyridin-4-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): -2.1560395
• LogD (pH = 7.4): -0.5143695
• Log P: 0.9115378
• 摩尔折射率: 104.4542 cm^3
• 极化性: 35.785828 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.98
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4