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

• ChemBase编号: 743527
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CC1)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H23N5/c1-7-19-8-2-14(1)15-5-11-23(12-6-15)18-16-3-9-20-10-4-17(16)21-13-22-18/h1-2,7-8,13,15,20H,3-6,9-12H2
• InChIKey: RTTUWKFUFKCSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)pyridine
• 别名: 4-(4-pyridin-4-ylpiperidin-1-yl)-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: 1
• LogD (pH = 5.5): -1.7470087
• LogD (pH = 7.4): -0.36165908
• Log P: 1.7224755
• 摩尔折射率: 92.8279 cm^3
• 极化性: 34.777477 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: 0.17
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2