1-(1'-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 838376
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1cc(ncn1)NC(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc(c1)NC(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-4-18(28)27-8-5-15-19(24-12-21-15)20(27)6-9-26(10-7-20)17-11-16(22-13-23-17)25-14(2)3/h11-14H,4-10H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: SFDNDHVENNDOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-{1'-[6-(isopropylamino)pyrimidin-4-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N-isopropyl-6-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.349976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6779866
• LogD (pH = 7.4): 1.0269954
• Log P: 1.1939021
• 摩尔折射率: 111.8708 cm^3
• 极化性: 40.919876 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4