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

• ChemBase编号: 752320
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c12c(ncnc1CCNCC2)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNc1ncnc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H29N5/c1-26-13-9-21(10-14-26,17-5-3-2-4-6-17)15-23-20-18-7-11-22-12-8-19(18)24-16-25-20/h2-6,16,22H,7-15H2,1H3,(H,23,24,25)
• InChIKey: JGDVJFVECZWPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-methyl-4-phenylpiperidin-4-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): -4.3988543
• LogD (pH = 7.4): -1.7545899
• Log P: 2.0329049
• 摩尔折射率: 108.7266 cm^3
• 极化性: 40.902046 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.55
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4