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

• ChemBase编号: 788328
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1occc1)CC2)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-15-21-19-8-11-23(13-17-6-4-12-26-17)10-7-18(19)20(22-15)24-9-3-5-16(14-24)25-2/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: AUWJCVISECIVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• IUPAC传统名: 1-[7-(furan-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3-methoxypiperidine
• 别名: 7-(2-furylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10945752
• LogD (pH = 7.4): 1.9486445
• Log P: 2.795416
• 摩尔折射率: 103.3765 cm^3
• 极化性: 38.760403 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 1.48
• LOG S: -2.06
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4