7-cyclopropanecarbonyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

• ChemBase编号: 774771
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(CN(C(=O)C3CC3)CC2)ncn1)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCN2C(C1)CCC2)C1CC1
• InChI: InChI=1S/C18H25N5O/c24-18(13-3-4-13)23-7-5-15-16(11-23)19-12-20-17(15)22-9-8-21-6-1-2-14(21)10-22/h12-14H,1-11H2
• InChIKey: IQPJOEQFZDVXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• IUPAC传统名: 7-cyclopropanecarbonyl-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,8H-pyrido[3,4-d]pyrimidine
• 别名: 7-(cyclopropylcarbonyl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9167675
• LogD (pH = 7.4): -0.21305306
• Log P: 1.1343687
• 摩尔折射率: 93.7262 cm^3
• 极化性: 35.277683 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2