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

• ChemBase编号: 779134
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1nc(NC2CCN(CC2)Cc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6/c1-15-23-19-6-11-21-10-5-18(19)20(24-15)25-16-7-12-26(13-8-16)14-17-4-2-3-9-22-17/h2-4,9,16,21H,5-8,10-14H2,1H3,(H,23,24,25)
• InChIKey: OXFKGSAORVIDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.546625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.781186
• LogD (pH = 7.4): -1.0266479
• Log P: 1.3288612
• 摩尔折射率: 105.9734 cm^3
• 极化性: 39.989506 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: 0.73
• LOG S: -0.09
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4