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

• ChemBase编号: 328234
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c12c(ncnc1CCNCC2)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C21H29N5/c1-16-4-2-3-5-18(16)14-26-11-8-17(13-26)12-23-21-19-6-9-22-10-7-20(19)24-15-25-21/h2-5,15,17,22H,6-14H2,1H3,(H,23,24,25)
• InChIKey: INGIFQBGNNMCOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1695576
• LogD (pH = 7.4): -1.6776289
• Log P: 2.3559825
• 摩尔折射率: 109.1875 cm^3
• 极化性: 40.90143 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.7
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5