4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 551893
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(nc(c1)C)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1cc(C)nc(n1)N)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H25N7O/c1-12-10-15(24-18(20)23-12)25-8-5-19(6-9-25)16-14(21-11-22-16)4-7-26(19)17(27)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: RUGBNLDZPPSEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8831862
• LogD (pH = 7.4): -0.30560815
• Log P: 0.41377407
• 摩尔折射率: 104.2063 cm^3
• 极化性: 38.29098 Å^3
• 极化表面积: 104.03 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: 2
• Log P: 0.6
• LOG S: -2.39
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2