3-[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 511632
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-2-15(12-20-7-1)24-14-5-10-23(11-6-14)18-16-3-8-19-9-4-17(16)21-13-22-18/h1-2,7,12-14,19H,3-6,8-11H2
• InChIKey: VGZUVZXTWATGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyridine
• 别名: 4-[4-(pyridin-3-yloxy)piperidin-1-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): -2.1460602
• LogD (pH = 7.4): -0.9758235
• Log P: 1.1034976
• 摩尔折射率: 94.0265 cm^3
• 极化性: 35.534374 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.26
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3