dimethyl({[(1R,5S,6S)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 427024
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C18H23N5/c1-22(2)10-14-15-11-23(12-16(14)15)9-13-7-20-18(21-8-13)17-5-3-4-6-19-17/h3-8,14-16H,9-12H2,1-2H3/t14-,15-,16+
• InChIKey: PKYBOMKPQHCILO-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0247808
• LogD (pH = 7.4): -2.08989
• Log P: 1.3967253
• 摩尔折射率: 102.3553 cm^3
• 极化性: 36.11535 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.02
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5