2-[3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 327633
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(CCn2c(ncc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1)CCn1ccnc1C
• InChI: InChI=1S/C23H29N5O/c1-17-24-11-12-28(17)14-13-27(2)16-18-7-6-8-19(15-18)22-25-21-10-5-3-4-9-20(21)23(29)26-22/h6-8,11-12,15H,3-5,9-10,13-14,16H2,1-2H3,(H,25,26,29)
• InChIKey: LBOBJFUNDJQRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-[3-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-[3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.144684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68321586
• LogD (pH = 7.4): 1.6039598
• Log P: 2.487824
• 摩尔折射率: 117.0441 cm^3
• 极化性: 44.10801 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6