4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 728863
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1c(nc(cc1N1CCC(N2C[C@H]3[C@@H](C2)NCCC3)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C19H32N6/c1-14-11-18(22-19(21-14)23(2)3)24-9-6-16(7-10-24)25-12-15-5-4-8-20-17(15)13-25/h11,15-17,20H,4-10,12-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: KWFAOLVHLXYNBD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{4-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.386158
• LogD (pH = 7.4): -2.0133293
• Log P: 1.7314008
• 摩尔折射率: 104.4584 cm^3
• 极化性: 39.22578 Å^3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.07
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 3