N,N-dimethyl-5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 407480
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C19H29N7/c1-14-18(23-13-22-14)12-25-8-15-4-5-17(11-25)26(9-15)10-16-6-20-19(21-7-16)24(2)3/h6-7,13,15,17H,4-5,8-12H2,1-3H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: DYOCMTHYYMCUDT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5608761
• LogD (pH = 7.4): 0.017062148
• Log P: 0.8525422
• 摩尔折射率: 105.5475 cm^3
• 极化性: 39.69879 Å^3
• 极化表面积: 64.18 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: 1
• Log P: 0.5
• LOG S: -1.21
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5