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

• ChemBase编号: 790778
• 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(Cc2cnccc2)CC1
• Canonical SMILES: Cc1nc(NC2CCN(CC2)Cc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6/c1-15-23-19-5-10-21-9-4-18(19)20(24-15)25-17-6-11-26(12-7-17)14-16-3-2-8-22-13-16/h2-3,8,13,17,21H,4-7,9-12,14H2,1H3,(H,23,24,25)
• InChIKey: KQHGQZYYDKMWIR-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-3-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-3-ylmethyl)piperidin-4-amine
• 别名: 2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.546625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6603026
• LogD (pH = 7.4): -1.6543422
• Log P: 1.1697507
• 摩尔折射率: 106.4956 cm^3
• 极化性: 39.988655 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4