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

• ChemBase编号: 750593
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H23N7/c1-13-11-14(25-24-13)12-26(2)19-15-6-9-20-10-7-16(15)22-18(23-19)17-5-3-4-8-21-17/h3-5,8,11,20H,6-7,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: NGLIXWPTOBNGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.483139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64475244
• LogD (pH = 7.4): 0.54964036
• Log P: 2.6346073
• 摩尔折射率: 114.0089 cm^3
• 极化性: 38.913494 Å^3
• 极化表面积: 82.62 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: 1.38
• LOG S: -1.92
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4