1-[2-(ethoxymethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine

• ChemBase编号: 476125
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C)N1CC(OC)CCC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CCCC(C1)OC)C
• InChI: InChI=1S/C18H30N4O2/c1-4-24-13-17-19-16-8-11-21(2)10-7-15(16)18(20-17)22-9-5-6-14(12-22)23-3/h14H,4-13H2,1-3H3
• InChIKey: ZTFKDBSHXQGNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• IUPAC传统名: 1-[2-(ethoxymethyl)-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• 别名: 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-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: 0
• LogD (pH = 5.5): -0.36411574
• LogD (pH = 7.4): 1.4138924
• Log P: 2.1341934
• 摩尔折射率: 97.575 cm^3
• 极化性: 36.753193 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.68
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5