1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 670441
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N6/c1-16-23-19-6-9-21-8-5-18(19)20(24-16)26-11-3-10-25(12-13-26)15-17-4-2-7-22-14-17/h2,4,7,14,21H,3,5-6,8-13,15H2,1H3
• InChIKey: CDWIIAITSGUMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 2-methyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.109907
• LogD (pH = 7.4): -1.1400827
• Log P: 1.6817764
• 摩尔折射率: 106.1948 cm^3
• 极化性: 39.988205 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 0.21
• LOG S: 0.36
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3