2-{[(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 596485
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)OCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-15-23-19-8-11-21-10-7-18(19)20(24-15)25-12-4-6-17(13-25)26-14-16-5-2-3-9-22-16/h2-3,5,9,17,21H,4,6-8,10-14H2,1H3
• InChIKey: AYESHKSXEDBRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-methyl-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1087753
• LogD (pH = 7.4): 0.13192777
• Log P: 2.2572076
• 摩尔折射率: 103.0118 cm^3
• 极化性: 39.149784 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: 0.04
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4