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

• ChemBase编号: 328174
• 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)CCN(Cc1cnccc1)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-16-22-19-6-10-24(15-17-4-2-7-21-14-17)9-5-18(19)20(23-16)25-8-3-12-26-13-11-25/h2,4,7,14H,3,5-6,8-13,15H2,1H3
• InChIKey: WIAGCNVEKDOGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.63
• LOG S: -0.01
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 104.5139 cm^3
• 极化性: 39.15031 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85812247
• LogD (pH = 7.4): 1.0919203
• Log P: 1.9697988