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

• ChemBase编号: 564032
• 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)CCN)CC2)N(C)C
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H22N6O/c1-22(2)17-13-6-10-23(15(24)3-7-18)11-14(13)20-16(21-17)12-4-8-19-9-5-12/h4-5,8-9H,3,6-7,10-11,18H2,1-2H3
• InChIKey: RUODTGMTVJNLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-aminopropanoyl)-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): -2.387852
• LogD (pH = 7.4): -1.00819
• Log P: 0.7104173
• 摩尔折射率: 104.379 cm^3
• 极化性: 35.785828 Å^3
• 极化表面积: 88.24 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: -0.01
• LOG S: -2.88
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4