1-(pyrimidin-2-yl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine

• ChemBase编号: 541234
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H23N7/c1-3-13(11-24(10-1)17-19-6-2-7-20-17)23-16-14-4-8-18-9-5-15(14)21-12-22-16/h2,6-7,12-13,18H,1,3-5,8-11H2,(H,21,22,23)
• InChIKey: BXCXOUITEXZMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• 别名: N-(1-pyrimidin-2-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): -2.0214436
• LogD (pH = 7.4): -0.9184061
• Log P: 1.164298
• 摩尔折射率: 96.3035 cm^3
• 极化性: 35.10979 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.404459
• 质子受体: 7
• 质子供体: 2

Provided by Chembridge

• Log P: 1.29
• LOG S: -1.67
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2