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

• ChemBase编号: 377388
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCCC)CC2)N(C)C
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-4-5-6-17(25)24-12-9-15-16(13-24)21-18(22-19(15)23(2)3)14-7-10-20-11-8-14/h7-8,10-11H,4-6,9,12-13H2,1-3H3
• InChIKey: ICYGQDAAROVVRL-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]pentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentan-1-one
• 别名: N,N-dimethyl-7-pentanoyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8908024
• LogD (pH = 7.4): 2.9182181
• Log P: 2.9185784
• 摩尔折射率: 110.1488 cm^3
• 极化性: 37.9426 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.51
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5