2-{[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 473585
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-8-21-15(3-1)13-25-16-6-11-24(12-7-16)19-17-4-9-20-10-5-18(17)22-14-23-19/h1-3,8,14,16,20H,4-7,9-13H2
• InChIKey: MCTCPEDDPWACBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 4-[4-(pyridin-2-ylmethoxy)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): -1.9710393
• LogD (pH = 7.4): -0.8600596
• Log P: 1.2184175
• 摩尔折射率: 98.6082 cm^3
• 极化性: 37.385426 Å^3
• 极化表面积: 63.17 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: 0.34
• LOG S: 0.34
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4