4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 735694
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H28N6/c1-14-11-21-25(12-14)13-16-5-9-24(10-6-16)19-17-3-7-20-8-4-18(17)22-15(2)23-19/h11-12,16,20H,3-10,13H2,1-2H3
• InChIKey: MCFQCRQRWAMFTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9733057
• LogD (pH = 7.4): 0.26231024
• Log P: 2.3881466
• 摩尔折射率: 113.1072 cm^3
• 极化性: 37.852158 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.66
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3