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

• ChemBase编号: 681062
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O/c25-19(15-4-2-1-3-5-15)16-8-12-24(13-9-16)20-17-6-10-21-11-7-18(17)22-14-23-20/h1-5,14,16,19,21,25H,6-13H2
• InChIKey: IGVRFJZATINNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanol
• IUPAC传统名: phenyl(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanol
• 别名: phenyl[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.222552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9494922
• LogD (pH = 7.4): 0.15344849
• Log P: 2.2318594
• 摩尔折射率: 101.0243 cm^3
• 极化性: 38.21249 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.65
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3