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

• ChemBase编号: 520433
• 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(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-15-21-19-7-10-23(13-17-5-3-11-26-17)9-6-18(19)20(22-15)24-8-2-4-16(12-24)14-25/h3,5,11,16,25H,2,4,6-10,12-14H2,1H3
• InChIKey: FMVKSHGBOHEYAZ-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]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-(furan-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[7-(2-furylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39536235
• LogD (pH = 7.4): 1.4462402
• Log P: 2.2936506
• 摩尔折射率: 103.5653 cm^3
• 极化性: 38.688595 Å^3
• 极化表面积: 65.63 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: 1
• Log P: 1.26
• LOG S: -1.87
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4