3-methyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase编号: 564665
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC(O)(CCC1)C
• Canonical SMILES: CC1(O)CCCN(C1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-19(25)7-3-11-24(13-19)18-15-5-9-20-10-6-16(15)22-17(23-18)14-4-2-8-21-12-14/h2,4,8,12,20,25H,3,5-7,9-11,13H2,1H3
• InChIKey: WTIRWHYNMXOHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-methyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• 别名: 3-methyl-1-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.670547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4970614
• LogD (pH = 7.4): -0.30377746
• Log P: 1.7976573
• 摩尔折射率: 109.5951 cm^3
• 极化性: 38.000664 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.9
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2