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

• ChemBase编号: 476817
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H26N6/c1-3-15(11-21-7-1)12-25-10-2-4-16(13-25)24-19-17-5-8-20-9-6-18(17)22-14-23-19/h1,3,7,11,14,16,20H,2,4-6,8-10,12-13H2,(H,22,23,24)
• InChIKey: JQBRHAMPKCYUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.438139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.491444
• LogD (pH = 7.4): -1.6518444
• Log P: 1.0247028
• 摩尔折射率: 101.6504 cm^3
• 极化性: 38.223125 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: 0.2
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4