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

• ChemBase编号: 424333
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2ccccc2O)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-14-21-16-7-9-20-8-6-15(16)19(22-14)24-12-10-23(11-13-24)17-4-2-3-5-18(17)25/h2-5,20,25H,6-13H2,1H3
• InChIKey: RDQRMQGGNIOKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)phenol
• 别名: 2-[4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.2856045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5241492
• LogD (pH = 7.4): 0.71054065
• Log P: 2.4936168
• 摩尔折射率: 101.3531 cm^3
• 极化性: 37.422527 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 1.63
• LOG S: -2.06
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2