N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 414020
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNc1nc(c2ccncc2)ccn1)C
• Canonical SMILES: Cc1c(CCNc2nccc(n2)c2ccncc2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C23H23N5/c1-16-19(20-6-2-4-18-5-3-15-28(16)22(18)20)9-13-25-23-26-14-10-21(27-23)17-7-11-24-12-8-17/h2,4,6-8,10-12,14H,3,5,9,13,15H2,1H3,(H,25,26,27)
• InChIKey: KEPQSADMEGUSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.606091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.013206
• LogD (pH = 7.4): 4.0359964
• Log P: 4.0362935
• 摩尔折射率: 113.8805 cm^3
• 极化性: 44.62611 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.52
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5