2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine

• ChemBase编号: 700086
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-25-13-14-7-11-24(12-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,8,14,20H,5-7,9-13H2,1H3
• InChIKey: GCBDNXTVZXAYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• IUPAC传统名: 2-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• 别名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-pyridin-2-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): -1.025758
• LogD (pH = 7.4): 0.16800487
• Log P: 2.2535834
• 摩尔折射率: 109.6751 cm^3
• 极化性: 38.080467 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 0.33
• LOG S: -0.95
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4