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

• ChemBase编号: 693645
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-10-23(11-13-24-12-1)18-15-4-8-20-9-5-16(15)21-17(22-18)14-2-6-19-7-3-14/h2-3,6-7,20H,1,4-5,8-13H2
• InChIKey: IIONQWHYPKBMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 4-(1,4-oxazepan-4-yl)-2-pyridin-4-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): -1.6146432
• LogD (pH = 7.4): -0.42756242
• Log P: 1.6793417
• 摩尔折射率: 105.3933 cm^3
• 极化性: 36.229385 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.65
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2