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

• ChemBase编号: 688251
• 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(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H25N5O/c25-18(17-3-1-2-8-21-17)14-6-11-24(12-7-14)19-15-4-9-20-10-5-16(15)22-13-23-19/h1-3,8,13-14,18,20,25H,4-7,9-12H2
• InChIKey: GLQSJNRILOFXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanol
• IUPAC传统名: pyridin-2-yl(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)methanol
• 别名: pyridin-2-yl[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: 13.5520525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9828676
• LogD (pH = 7.4): -0.83122325
• Log P: 1.247848
• 摩尔折射率: 98.4203 cm^3
• 极化性: 37.31258 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: 0.47
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3