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

• ChemBase编号: 755081
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(ccn1)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)NC)nc[nH]2
• InChI: InChI=1S/C18H25N7O/c1-3-15(26)25-9-5-13-16(22-12-21-13)18(25)6-10-24(11-7-18)17-20-8-4-14(19-2)23-17/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: WXAPPVYWHDLIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(methylamino)pyrimidin-2-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'-[4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N-methyl-2-(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

• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1783273
• LogD (pH = 7.4): 0.33348083
• Log P: 0.5048476
• 摩尔折射率: 102.3359 cm^3
• 极化性: 37.25112 Å^3

Provided by Chembridge

• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.66