(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 362934
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c([C@@H]3CN(c4nc(nc(c4)CN)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: NCc1nc(C)nc(c1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H21N5O/c1-11-19-14(7-18)6-16(20-11)21-8-12-5-13(10-21)15-3-2-4-17(23)22(15)9-12/h2-4,6,12-13H,5,7-10,18H2,1H3
• InChIKey: XALXKCLBJWKJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9886554
• LogD (pH = 7.4): -0.30520514
• Log P: 0.78982025
• 摩尔折射率: 92.2749 cm^3
• 极化性: 33.603172 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.24
• LOG S: -2.99
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2